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N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

C26H30F3N3O4 — CID 58463912

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@H]1CN(C2CCC(O)(c3ccccn3)CC2)C[C@@H]1O
InChIInChI=1S/C26H30F3N3O4/c27-26(28,29)19-5-3-4-17(12-19)24(35)31-14-21(33)13-18-15-32(16-22(18)34)20-7-9-25(36,10-8-20)23-6-1-2-11-30-23/h1-6,11-12,18,20,22,34,36H,7-10,13-16H2,(H,31,35)/t18-,20?,22-,25?/m0/s1
InChIKeyJDIGSLXRYHIYBQ-NQVJXJSWSA-N
MW505.54 g/mol
LogP2.91
Rot. Bonds7

About N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 58463912) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
PubChem CID58463912
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC NameN-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@H]1CN(C2CCC(O)(c3ccccn3)CC2)C[C@@H]1O
InChIInChI=1S/C26H30F3N3O4/c27-26(28,29)19-5-3-4-17(12-19)24(35)31-14-21(33)13-18-15-32(16-22(18)34)20-7-9-25(36,10-8-20)23-6-1-2-11-30-23/h1-6,11-12,18,20,22,34,36H,7-10,13-16H2,(H,31,35)/t18-,20?,22-,25?/m0/s1
InChIKeyJDIGSLXRYHIYBQ-NQVJXJSWSA-N
XLogP2.91
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (CID 58463912) is N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@H]1CN(C2CCC(O)(c3ccccn3)CC2)C[C@@H]1O.
What is the InChIKey of N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JDIGSLXRYHIYBQ-NQVJXJSWSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c27-26(28,29)19-5-3-4-17(12-19)24(35)31-14-21(33)13-18-15-32(16-22(18)34)20-7-9-25(36,10-8-20)23-6-1-2-11-30-23/h1-6,11-12,18,20,22,34,36H,7-10,13-16H2,(H,31,35)/t18-,20?,22-,25?/m0/s1.
What are the key properties of N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 505.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58463912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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