[(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

C29H31F3N4O4 — CID 67054976

IUPAC[(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#C[C@H](Cc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)28(39)40-36-16-5-2-9-25(36)26(37)34-24(19-33)17-20-10-12-21(13-11-20)22-7-6-8-23(18-22)27(38)35-14-3-1-4-15-35/h6-8,10-13,18,24-25H,1-5,9,14-17H2,(H,34,37)/t24-,25-/m0/s1
InChIKeyDYSKNQVENNAJFR-DQEYMECFSA-N
MW556.59 g/mol
LogP4.41
Rot. Bonds7

About [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

[(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67054976) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67054976
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name[(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#C[C@H](Cc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)28(39)40-36-16-5-2-9-25(36)26(37)34-24(19-33)17-20-10-12-21(13-11-20)22-7-6-8-23(18-22)27(38)35-14-3-1-4-15-35/h6-8,10-13,18,24-25H,1-5,9,14-17H2,(H,34,37)/t24-,25-/m0/s1
InChIKeyDYSKNQVENNAJFR-DQEYMECFSA-N
XLogP4.41
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67054975
[(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67269296
[(2S)-2-[[(1S)-1-cyano-2-[4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67268652
[(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67269015
(2S)-N-[(1S)-1-cyano-3-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]propyl]piperidine-2-carboxamide;molecular hydrogen
CID 143817119
[(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67055009
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CID 134134473
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42640979
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67054976) is [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is N#C[C@H](Cc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is DYSKNQVENNAJFR-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c30-29(31,32)28(39)40-36-16-5-2-9-25(36)26(37)34-24(19-33)17-20-10-12-21(13-11-20)22-7-6-8-23(18-22)27(38)35-14-3-1-4-15-35/h6-8,10-13,18,24-25H,1-5,9,14-17H2,(H,34,37)/t24-,25-/m0/s1.
What are the key properties of [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 556.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1S)-1-cyano-2-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67054976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).