N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C31H34F3N5O3 — CID 66787361

IUPACN-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(c3ccc(C(O)c4cccnc4)nc3)CC2)C1
InChIInChI=1S/C31H34F3N5O3/c32-31(33,34)24-5-1-3-21(15-24)30(42)37-18-28(40)38-25-12-14-39(19-25)26-9-6-20(7-10-26)22-8-11-27(36-17-22)29(41)23-4-2-13-35-16-23/h1-5,8,11,13,15-17,20,25-26,29,41H,6-7,9-10,12,14,18-19H2,(H,37,42)(H,38,40)/t20?,25-,26?,29?/m1/s1
InChIKeyKMUBFOKFLMHXIS-PVMJWQCPSA-N
MW581.64 g/mol
LogP4.22
Rot. Bonds8

About N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787361) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID66787361
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC NameN-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(c3ccc(C(O)c4cccnc4)nc3)CC2)C1
InChIInChI=1S/C31H34F3N5O3/c32-31(33,34)24-5-1-3-21(15-24)30(42)37-18-28(40)38-25-12-14-39(19-25)26-9-6-20(7-10-26)22-8-11-27(36-17-22)29(41)23-4-2-13-35-16-23/h1-5,8,11,13,15-17,20,25-26,29,41H,6-7,9-10,12,14,18-19H2,(H,37,42)(H,38,40)/t20?,25-,26?,29?/m1/s1
InChIKeyKMUBFOKFLMHXIS-PVMJWQCPSA-N
XLogP4.22
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787361) is N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(c3ccc(C(O)c4cccnc4)nc3)CC2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KMUBFOKFLMHXIS-PVMJWQCPSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c32-31(33,34)24-5-1-3-21(15-24)30(42)37-18-28(40)38-25-12-14-39(19-25)26-9-6-20(7-10-26)22-8-11-27(36-17-22)29(41)23-4-2-13-35-16-23/h1-5,8,11,13,15-17,20,25-26,29,41H,6-7,9-10,12,14,18-19H2,(H,37,42)(H,38,40)/t20?,25-,26?,29?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 581.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[4-[6-[hydroxy(pyridin-3-yl)methyl]-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).