N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide

C27H35F3N6O3 — CID 171556568

IUPACN-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide
SMILESO=C(NC1CCCC1)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)CC1
InChIInChI=1S/C27H35F3N6O3/c28-27(29,30)23-13-31-14-24(34-23)33-21-15-36(16-22(37)25(21)38)20-7-5-19(6-8-20)35-11-9-17(10-12-35)26(39)32-18-3-1-2-4-18/h5-8,13-14,17-18,21-22,25,37-38H,1-4,9-12,15-16H2,(H,32,39)(H,33,34)/t21-,22-,25+/m0/s1
InChIKeyZOKZCIPWKZKIMB-WRALFONMSA-N
MW548.61 g/mol
LogP2.79
Rot. Bonds6

About N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide

N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide (PubChem CID 171556568) has the molecular formula C27H35F3N6O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide
PubChem CID171556568
Molecular FormulaC27H35F3N6O3
Molecular Weight548.61 g/mol
Exact Mass548.27
IUPAC NameN-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide
SMILESO=C(NC1CCCC1)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)CC1
InChIInChI=1S/C27H35F3N6O3/c28-27(29,30)23-13-31-14-24(34-23)33-21-15-36(16-22(37)25(21)38)20-7-5-19(6-8-20)35-11-9-17(10-12-35)26(39)32-18-3-1-2-4-18/h5-8,13-14,17-18,21-22,25,37-38H,1-4,9-12,15-16H2,(H,32,39)(H,33,34)/t21-,22-,25+/m0/s1
InChIKeyZOKZCIPWKZKIMB-WRALFONMSA-N
XLogP2.79
TPSA113.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(oxan-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
CID 171992729
[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[4-(1-hydroxyethenyl)phenyl]methanone
CID 171558492
N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
CID 171558178
(3S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 58585895
N-cyclohexyl-1-(2-piperidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53146198
N-cyclopropyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 163348930
1-N-cyclopentyl-4-N-(4-piperidin-1-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145891
N-cycloheptyl-5-oxo-1-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113189874
N-cyclododecyl-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791094
1-(6-cyano-3-pyridinyl)-N-cyclopropylpiperidine-4-carboxamide
CID 163347938
N-cycloheptyl-1-pyridin-4-ylpiperidine-3-carboxamide
CID 46384630
1-phenyl-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 138002411

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide?
The IUPAC name of N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide (CID 171556568) is N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide is O=C(NC1CCCC1)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)CC1.
What is the InChIKey of N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide?
The InChIKey is ZOKZCIPWKZKIMB-WRALFONMSA-N. The full InChI is InChI=1S/C27H35F3N6O3/c28-27(29,30)23-13-31-14-24(34-23)33-21-15-36(16-22(37)25(21)38)20-7-5-19(6-8-20)35-11-9-17(10-12-35)26(39)32-18-3-1-2-4-18/h5-8,13-14,17-18,21-22,25,37-38H,1-4,9-12,15-16H2,(H,32,39)(H,33,34)/t21-,22-,25+/m0/s1.
What are the key properties of N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide?
N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 171556568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).