N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

C30H32F4N4O — CID 90802668

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCC1CCCN(c2ncc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c(C3(c4ccccc4)CCCC3)n2)C1
InChIInChI=1S/C30H32F4N4O/c1-20-8-7-13-38(19-20)28-36-18-25(26(37-28)29(11-5-6-12-29)22-9-3-2-4-10-22)27(39)35-17-21-14-23(30(32,33)34)16-24(31)15-21/h2-4,9-10,14-16,18,20H,5-8,11-13,17,19H2,1H3,(H,35,39)
InChIKeyRIDCXOBAZRURTJ-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.66
Rot. Bonds6

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (PubChem CID 90802668) has the molecular formula C30H32F4N4O and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
PubChem CID90802668
Molecular FormulaC30H32F4N4O
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCC1CCCN(c2ncc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c(C3(c4ccccc4)CCCC3)n2)C1
InChIInChI=1S/C30H32F4N4O/c1-20-8-7-13-38(19-20)28-36-18-25(26(37-28)29(11-5-6-12-29)22-9-3-2-4-10-22)27(39)35-17-21-14-23(30(32,33)34)16-24(31)15-21/h2-4,9-10,14-16,18,20H,5-8,11-13,17,19H2,1H3,(H,35,39)
InChIKeyRIDCXOBAZRURTJ-UHFFFAOYSA-N
XLogP6.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (CID 90802668) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is CC1CCCN(c2ncc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c(C3(c4ccccc4)CCCC3)n2)C1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The InChIKey is RIDCXOBAZRURTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O/c1-20-8-7-13-38(19-20)28-36-18-25(26(37-28)29(11-5-6-12-29)22-9-3-2-4-10-22)27(39)35-17-21-14-23(30(32,33)34)16-24(31)15-21/h2-4,9-10,14-16,18,20H,5-8,11-13,17,19H2,1H3,(H,35,39).
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 90802668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).