(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide

C72H93F5N6O3 — CID 175634098

IUPAC(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)C23CC4(c5ccc([C@@]67CC8(C(=O)N[C@H]9CCNC[C@@H]9F)CC(c9ccc([C@]%10%11CC%12CC(C(=O)N[C@@H]%13CCNC[C@H]%13F)(C[C@](CCF)(C%12)C%10)C%11)cc9)(C[C@@](CCF)(C8)C6)C7)cc5)C[C@@](CF)(C2)C[C@@](c2ccccc2)(C3)C4)CCN1
InChIInChI=1S/C72H93F5N6O3/c1-47-25-54(15-24-80-47)81-60(85)72-38-64(46-75)36-69(44-72,49-5-3-2-4-6-49)41-70(37-64,45-72)53-13-11-52(12-14-53)68-34-63(19-21-74)33-67(40-68,42-71(35-63,43-68)61(86)83-58-17-23-79-30-56(58)77)51-9-7-50(8-10-51)65-27-48-26-62(31-65,18-20-73)32-66(28-48,39-65)59(84)82-57-16-22-78-29-55(57)76/h2-14,47-48,54-58,78-80H,15-46H2,1H3,(H,81,85)(H,82,84)(H,83,86)/t47-,48?,54+,55-,56+,57-,58+,62-,63-,64-,65-,66?,67?,68+,69+,70?,71?,72?/m1/s1
InChIKeyMSOKTKCAJRDZNV-LZNZHRRDSA-N
MW1185.57 g/mol
LogP11.53
Rot. Bonds16

About (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide

(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide (PubChem CID 175634098) has the molecular formula C72H93F5N6O3 and a molecular weight of 1185.57 g/mol. Its IUPAC name is (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide
PubChem CID175634098
Molecular FormulaC72H93F5N6O3
Molecular Weight1185.57 g/mol
Exact Mass1184.72
IUPAC Name(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)C23CC4(c5ccc([C@@]67CC8(C(=O)N[C@H]9CCNC[C@@H]9F)CC(c9ccc([C@]%10%11CC%12CC(C(=O)N[C@@H]%13CCNC[C@H]%13F)(C[C@](CCF)(C%12)C%10)C%11)cc9)(C[C@@](CCF)(C8)C6)C7)cc5)C[C@@](CF)(C2)C[C@@](c2ccccc2)(C3)C4)CCN1
InChIInChI=1S/C72H93F5N6O3/c1-47-25-54(15-24-80-47)81-60(85)72-38-64(46-75)36-69(44-72,49-5-3-2-4-6-49)41-70(37-64,45-72)53-13-11-52(12-14-53)68-34-63(19-21-74)33-67(40-68,42-71(35-63,43-68)61(86)83-58-17-23-79-30-56(58)77)51-9-7-50(8-10-51)65-27-48-26-62(31-65,18-20-73)32-66(28-48,39-65)59(84)82-57-16-22-78-29-55(57)76/h2-14,47-48,54-58,78-80H,15-46H2,1H3,(H,81,85)(H,82,84)(H,83,86)/t47-,48?,54+,55-,56+,57-,58+,62-,63-,64-,65-,66?,67?,68+,69+,70?,71?,72?/m1/s1
InChIKeyMSOKTKCAJRDZNV-LZNZHRRDSA-N
XLogP11.53
TPSA123.39 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.57
LogP ≤ 511.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
(1R,7R)-7-(2-fluoroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 162525935
(1R,7R)-7-(2-fluoroethyl)-N-[(2R,4S)-2-methylpiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 137436221
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3R)-3-ethyl-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-methyl-7-phenyladamantane-1-carboxamide
CID 167295259
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
CID 175634227
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
CID 137436092
5-ethyl-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-phenyltricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 166908354
(3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
CID 137436215
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157474360
(3S)-5-(fluoromethyl)-3-phenyl-N-piperidin-4-yltricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 166908966
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide (CID 175634098) is (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide is C[C@@H]1C[C@@H](NC(=O)C23CC4(c5ccc([C@@]67CC8(C(=O)N[C@H]9CCNC[C@@H]9F)CC(c9ccc([C@]%10%11CC%12CC(C(=O)N[C@@H]%13CCNC[C@H]%13F)(C[C@](CCF)(C%12)C%10)C%11)cc9)(C[C@@](CCF)(C8)C6)C7)cc5)C[C@@](CF)(C2)C[C@@](c2ccccc2)(C3)C4)CCN1.
What is the InChIKey of (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide?
The InChIKey is MSOKTKCAJRDZNV-LZNZHRRDSA-N. The full InChI is InChI=1S/C72H93F5N6O3/c1-47-25-54(15-24-80-47)81-60(85)72-38-64(46-75)36-69(44-72,49-5-3-2-4-6-49)41-70(37-64,45-72)53-13-11-52(12-14-53)68-34-63(19-21-74)33-67(40-68,42-71(35-63,43-68)61(86)83-58-17-23-79-30-56(58)77)51-9-7-50(8-10-51)65-27-48-26-62(31-65,18-20-73)32-66(28-48,39-65)59(84)82-57-16-22-78-29-55(57)76/h2-14,47-48,54-58,78-80H,15-46H2,1H3,(H,81,85)(H,82,84)(H,83,86)/t47-,48?,54+,55-,56+,57-,58+,62-,63-,64-,65-,66?,67?,68+,69+,70?,71?,72?/m1/s1.
What are the key properties of (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide?
(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide has a molecular weight of 1185.57 g/mol, XLogP of 11.53, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 175634098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).