N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide

C30H33F6N5O2 — CID 136633038

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide
SMILESCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2C)nc(N2CCC(N(C)C)C2)[nH]c1=O
InChIInChI=1S/C30H33F6N5O2/c1-5-11-40(16-19-13-20(29(31,32)33)15-21(14-19)30(34,35)36)27(43)24-25(23-9-7-6-8-18(23)2)37-28(38-26(24)42)41-12-10-22(17-41)39(3)4/h6-9,13-15,22H,5,10-12,16-17H2,1-4H3,(H,37,38,42)
InChIKeySXPQHPMOGDDRSJ-UHFFFAOYSA-N
MW609.62 g/mol
LogP5.98
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide (PubChem CID 136633038) has the molecular formula C30H33F6N5O2 and a molecular weight of 609.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide
PubChem CID136633038
Molecular FormulaC30H33F6N5O2
Molecular Weight609.62 g/mol
Exact Mass609.25
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide
SMILESCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2C)nc(N2CCC(N(C)C)C2)[nH]c1=O
InChIInChI=1S/C30H33F6N5O2/c1-5-11-40(16-19-13-20(29(31,32)33)15-21(14-19)30(34,35)36)27(43)24-25(23-9-7-6-8-18(23)2)37-28(38-26(24)42)41-12-10-22(17-41)39(3)4/h6-9,13-15,22H,5,10-12,16-17H2,1-4H3,(H,37,38,42)
InChIKeySXPQHPMOGDDRSJ-UHFFFAOYSA-N
XLogP5.98
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 18403324
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethylacetamide;1-[6-methoxy-5-methyl-4-(2-methylphenyl)-2-pyridinyl]-4-prop-1-en-2-ylpiperazine
CID 142809364
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136957825
2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one
CID 123248332
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
CID 57025212
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide
CID 18387224
ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate
CID 18387321
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 142665125
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-hydroxypropoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 10279873
N-propyl-N-(2-pyridin-2-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 60590914
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-methoxyphenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 23502810

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide (CID 136633038) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide is CCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2C)nc(N2CCC(N(C)C)C2)[nH]c1=O.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide?
The InChIKey is SXPQHPMOGDDRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N5O2/c1-5-11-40(16-19-13-20(29(31,32)33)15-21(14-19)30(34,35)36)27(43)24-25(23-9-7-6-8-18(23)2)37-28(38-26(24)42)41-12-10-22(17-41)39(3)4/h6-9,13-15,22H,5,10-12,16-17H2,1-4H3,(H,37,38,42).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide has a molecular weight of 609.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(2-methylphenyl)-6-oxo-N-propyl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136633038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).