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

C26H31F3N4O3 — CID 69365684

IUPACN-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIInChI=1S/C26H31F3N4O3/c1-17-4-2-7-22(31-17)25(36)11-8-21(9-12-25)33-13-10-20(16-33)32-23(34)15-30-24(35)18-5-3-6-19(14-18)26(27,28)29/h2-7,14,20-21,36H,8-13,15-16H2,1H3,(H,30,35)(H,32,34)
InChIKeyIDOWXFKHSJBRPE-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.16
Rot. Bonds6

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

N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69365684) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69365684
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC NameN-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIInChI=1S/C26H31F3N4O3/c1-17-4-2-7-22(31-17)25(36)11-8-21(9-12-25)33-13-10-20(16-33)32-23(34)15-30-24(35)18-5-3-6-19(14-18)26(27,28)29/h2-7,14,20-21,36H,8-13,15-16H2,1H3,(H,30,35)(H,32,34)
InChIKeyIDOWXFKHSJBRPE-UHFFFAOYSA-N
XLogP3.16
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69365684) is N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1cccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1.
What is the InChIKey of N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IDOWXFKHSJBRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-17-4-2-7-22(31-17)25(36)11-8-21(9-12-25)33-13-10-20(16-33)32-23(34)15-30-24(35)18-5-3-6-19(14-18)26(27,28)29/h2-7,14,20-21,36H,8-13,15-16H2,1H3,(H,30,35)(H,32,34).
What are the key properties of N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69365684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).