(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide

C50H54F12N6O8S2 — CID 129287582

IUPAC(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(c2cccc(NC(=O)[C@]3(NS(=O)(=O)C4CC4)CC[C@@](CO[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)NC3)c2)CC[C@@](NS(C)(=O)=O)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C50H54F12N6O8S2/c1-29(31-18-35(47(51,52)53)22-36(19-31)48(54,55)56)75-27-45(33-8-5-4-6-9-33)17-15-44(26-65-45,68-78(73,74)40-12-13-40)42(70)66-39-11-7-10-34(24-39)46(16-14-43(25-64-46,41(63)69)67-77(3,71)72)28-76-30(2)32-20-37(49(57,58)59)23-38(21-32)50(60,61)62/h4-11,18-24,29-30,40,64-65,67-68H,12-17,25-28H2,1-3H3,(H2,63,69)(H,66,70)/t29-,30-,43+,44+,45-,46-/m1/s1
InChIKeyYRPSRUAYDBCQNF-WWSVNMGASA-N
MW1159.13 g/mol
LogP8.71
Rot. Bonds18

About (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide

(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide (PubChem CID 129287582) has the molecular formula C50H54F12N6O8S2 and a molecular weight of 1159.13 g/mol. Its IUPAC name is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide
PubChem CID129287582
Molecular FormulaC50H54F12N6O8S2
Molecular Weight1159.13 g/mol
Exact Mass1158.33
IUPAC Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(c2cccc(NC(=O)[C@]3(NS(=O)(=O)C4CC4)CC[C@@](CO[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)NC3)c2)CC[C@@](NS(C)(=O)=O)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C50H54F12N6O8S2/c1-29(31-18-35(47(51,52)53)22-36(19-31)48(54,55)56)75-27-45(33-8-5-4-6-9-33)17-15-44(26-65-45,68-78(73,74)40-12-13-40)42(70)66-39-11-7-10-34(24-39)46(16-14-43(25-64-46,41(63)69)67-77(3,71)72)28-76-30(2)32-20-37(49(57,58)59)23-38(21-32)50(60,61)62/h4-11,18-24,29-30,40,64-65,67-68H,12-17,25-28H2,1-3H3,(H2,63,69)(H,66,70)/t29-,30-,43+,44+,45-,46-/m1/s1
InChIKeyYRPSRUAYDBCQNF-WWSVNMGASA-N
XLogP8.71
TPSA207.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.13
LogP ≤ 58.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948005
(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948027
(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-hydroxy-6-phenylpiperidine-3-carboxamide
CID 88916239
N-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide
CID 88916455
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88948007
(3R,6S)-3-acetamido-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88969422
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide
CID 58633900
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid
CID 89216973
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide (CID 129287582) is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide is C[C@@H](OC[C@@]1(c2cccc(NC(=O)[C@]3(NS(=O)(=O)C4CC4)CC[C@@](CO[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)NC3)c2)CC[C@@](NS(C)(=O)=O)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide?
The InChIKey is YRPSRUAYDBCQNF-WWSVNMGASA-N. The full InChI is InChI=1S/C50H54F12N6O8S2/c1-29(31-18-35(47(51,52)53)22-36(19-31)48(54,55)56)75-27-45(33-8-5-4-6-9-33)17-15-44(26-65-45,68-78(73,74)40-12-13-40)42(70)66-39-11-7-10-34(24-39)46(16-14-43(25-64-46,41(63)69)67-77(3,71)72)28-76-30(2)32-20-37(49(57,58)59)23-38(21-32)50(60,61)62/h4-11,18-24,29-30,40,64-65,67-68H,12-17,25-28H2,1-3H3,(H2,63,69)(H,66,70)/t29-,30-,43+,44+,45-,46-/m1/s1.
What are the key properties of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide?
(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide has a molecular weight of 1159.13 g/mol, XLogP of 8.71, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[3-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(cyclopropylsulfonylamino)-6-phenylpiperidine-3-carbonyl]amino]phenyl]-3-(methanesulfonamido)piperidine-3-carboxamide is sourced from PubChem (CID 129287582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).