(3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide

C25H36ClFN2O — CID 175634096

IUPAC(3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide
SMILESC=C(/C=C\C=C/C)[C@]12C[C@@H]3CC(C(=O)N[C@@H]4CCNC[C@H]4F)(C[C@](CCCl)(C3)C1)C2
InChIInChI=1S/C25H36ClFN2O/c1-3-4-5-6-18(2)24-12-19-11-23(15-24,8-9-26)16-25(13-19,17-24)22(30)29-21-7-10-28-14-20(21)27/h3-6,19-21,28H,2,7-17H2,1H3,(H,29,30)/b4-3-,6-5-/t19-,20-,21-,23-,24-,25?/m1/s1
InChIKeyRBCOTBNCEVSBLS-YCBGVNIUSA-N
MW435.03 g/mol
LogP5.08
Rot. Bonds7

About (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide

(3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide (PubChem CID 175634096) has the molecular formula C25H36ClFN2O and a molecular weight of 435.03 g/mol. Its IUPAC name is (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide
PubChem CID175634096
Molecular FormulaC25H36ClFN2O
Molecular Weight435.03 g/mol
Exact Mass434.25
IUPAC Name(3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide
SMILESC=C(/C=C\C=C/C)[C@]12C[C@@H]3CC(C(=O)N[C@@H]4CCNC[C@H]4F)(C[C@](CCCl)(C3)C1)C2
InChIInChI=1S/C25H36ClFN2O/c1-3-4-5-6-18(2)24-12-19-11-23(15-24,8-9-26)16-25(13-19,17-24)22(30)29-21-7-10-28-14-20(21)27/h3-6,19-21,28H,2,7-17H2,1H3,(H,29,30)/b4-3-,6-5-/t19-,20-,21-,23-,24-,25?/m1/s1
InChIKeyRBCOTBNCEVSBLS-YCBGVNIUSA-N
XLogP5.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.03
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide
CID 175634255
(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
5-ethyl-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-phenyltricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 166908354
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
3,5-dimethyl-N-(3-methylpiperidin-4-yl)adamantane-1-carboxamide;hydrochloride
CID 120555000
(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
CID 137436279
[(3R,4S)-3-fluoropiperidin-4-yl]carbamic acid
CID 68560075
3,5-dimethyl-N-pyrrolidin-3-yladamantane-1-carboxamide
CID 79997798
methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate
CID 131732391
N-[(3R,4R)-3-hydroxypiperidin-4-yl]adamantane-1-carboxamide
CID 122566890
(1R,7R)-7-(2-fluoroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 162525935
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide?
The IUPAC name of (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide (CID 175634096) is (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide?
The canonical SMILES for (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide is C=C(/C=C\C=C/C)[C@]12C[C@@H]3CC(C(=O)N[C@@H]4CCNC[C@H]4F)(C[C@](CCCl)(C3)C1)C2.
What is the InChIKey of (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide?
The InChIKey is RBCOTBNCEVSBLS-YCBGVNIUSA-N. The full InChI is InChI=1S/C25H36ClFN2O/c1-3-4-5-6-18(2)24-12-19-11-23(15-24,8-9-26)16-25(13-19,17-24)22(30)29-21-7-10-28-14-20(21)27/h3-6,19-21,28H,2,7-17H2,1H3,(H,29,30)/b4-3-,6-5-/t19-,20-,21-,23-,24-,25?/m1/s1.
What are the key properties of (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide?
(3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide has a molecular weight of 435.03 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 175634096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).