N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C32H35F3N4O4 — CID 11353861

IUPACN-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cccc(CO)c4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H35F3N4O4/c33-32(34,35)25-6-2-5-23(16-25)30(42)37-18-29(41)39-14-11-27(19-39)38-26-9-12-31(43,13-10-26)28-8-7-24(17-36-28)22-4-1-3-21(15-22)20-40/h1-8,15-17,26-27,38,40,43H,9-14,18-20H2,(H,37,42)/t26?,27-,31?/m0/s1
InChIKeyOJDXJGLRCZSDGP-PQFLABHISA-N
MW596.65 g/mol
LogP4.01
Rot. Bonds8

About N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11353861) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11353861
Molecular FormulaC32H35F3N4O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cccc(CO)c4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H35F3N4O4/c33-32(34,35)25-6-2-5-23(16-25)30(42)37-18-29(41)39-14-11-27(19-39)38-26-9-12-31(43,13-10-26)28-8-7-24(17-36-28)22-4-1-3-21(15-22)20-40/h1-8,15-17,26-27,38,40,43H,9-14,18-20H2,(H,37,42)/t26?,27-,31?/m0/s1
InChIKeyOJDXJGLRCZSDGP-PQFLABHISA-N
XLogP4.01
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11353861) is N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cccc(CO)c4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OJDXJGLRCZSDGP-PQFLABHISA-N. The full InChI is InChI=1S/C32H35F3N4O4/c33-32(34,35)25-6-2-5-23(16-25)30(42)37-18-29(41)39-14-11-27(19-39)38-26-9-12-31(43,13-10-26)28-8-7-24(17-36-28)22-4-1-3-21(15-22)20-40/h1-8,15-17,26-27,38,40,43H,9-14,18-20H2,(H,37,42)/t26?,27-,31?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 596.65 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-hydroxy-4-[5-[3-(hydroxymethyl)phenyl]-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11353861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).