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

C31H33F3N4O3 — CID 11353578

IUPACN-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ccccc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H33F3N4O3/c32-31(33,34)24-8-4-7-22(17-24)29(40)36-19-28(39)38-16-13-26(20-38)37-25-11-14-30(41,15-12-25)27-10-9-23(18-35-27)21-5-2-1-3-6-21/h1-10,17-18,25-26,37,41H,11-16,19-20H2,(H,36,40)/t25?,26-,30?/m0/s1
InChIKeyUHVARFVIEGGKKO-XTQOWRHRSA-N
MW566.62 g/mol
LogP4.52
Rot. Bonds7

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

N-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11353578) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11353578
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ccccc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H33F3N4O3/c32-31(33,34)24-8-4-7-22(17-24)29(40)36-19-28(39)38-16-13-26(20-38)37-25-11-14-30(41,15-12-25)27-10-9-23(18-35-27)21-5-2-1-3-6-21/h1-10,17-18,25-26,37,41H,11-16,19-20H2,(H,36,40)/t25?,26-,30?/m0/s1
InChIKeyUHVARFVIEGGKKO-XTQOWRHRSA-N
XLogP4.52
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-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-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11353578) is N-[2-[(3S)-3-[[4-hydroxy-4-(5-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-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-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ccccc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UHVARFVIEGGKKO-XTQOWRHRSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c32-31(33,34)24-8-4-7-22(17-24)29(40)36-19-28(39)38-16-13-26(20-38)37-25-11-14-30(41,15-12-25)27-10-9-23(18-35-27)21-5-2-1-3-6-21/h1-10,17-18,25-26,37,41H,11-16,19-20H2,(H,36,40)/t25?,26-,30?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 566.62 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-hydroxy-4-(5-phenyl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11353578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).