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

C32H35F3N4O4 — CID 66787754

IUPACN-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)cc1
InChIInChI=1S/C32H35F3N4O4/c1-43-27-8-5-21(6-9-27)23-7-10-28(36-18-23)31(42)14-11-26(12-15-31)39-16-13-25(20-39)38-29(40)19-37-30(41)22-3-2-4-24(17-22)32(33,34)35/h2-10,17-18,25-26,42H,11-16,19-20H2,1H3,(H,37,41)(H,38,40)/t25-,26?,31?/m1/s1
InChIKeyPIHORZGMLFKCGG-ANTXIRGESA-N
MW596.65 g/mol
LogP4.53
Rot. Bonds8

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

N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787754) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID66787754
Molecular FormulaC32H35F3N4O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC NameN-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)cc1
InChIInChI=1S/C32H35F3N4O4/c1-43-27-8-5-21(6-9-27)23-7-10-28(36-18-23)31(42)14-11-26(12-15-31)39-16-13-25(20-39)38-29(40)19-37-30(41)22-3-2-4-24(17-22)32(33,34)35/h2-10,17-18,25-26,42H,11-16,19-20H2,1H3,(H,37,41)(H,38,40)/t25-,26?,31?/m1/s1
InChIKeyPIHORZGMLFKCGG-ANTXIRGESA-N
XLogP4.53
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 54.53
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-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787754) is N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)cc1.
What is the InChIKey of N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PIHORZGMLFKCGG-ANTXIRGESA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-43-27-8-5-21(6-9-27)23-7-10-28(36-18-23)31(42)14-11-26(12-15-31)39-16-13-25(20-39)38-29(40)19-37-30(41)22-3-2-4-24(17-22)32(33,34)35/h2-10,17-18,25-26,42H,11-16,19-20H2,1H3,(H,37,41)(H,38,40)/t25-,26?,31?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[4-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 596.65 g/mol, XLogP of 4.53, 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-hydroxy-4-[5-(4-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).