N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C24H22F3N5O4S — CID 59496190

IUPACN-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O4S/c1-37(35,36)18-6-7-20(19(10-18)24(25,26)27)31-17-4-2-15(3-5-17)11-30-22(34)23(8-9-23)32-21(33)16-12-28-14-29-13-16/h2-7,10,12-14,31H,8-9,11H2,1H3,(H,30,34)(H,32,33)
InChIKeyBEMALIWZJVOINU-UHFFFAOYSA-N
MW533.53 g/mol
LogP3.22
Rot. Bonds8

About N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 59496190) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID59496190
Molecular FormulaC24H22F3N5O4S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC NameN-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O4S/c1-37(35,36)18-6-7-20(19(10-18)24(25,26)27)31-17-4-2-15(3-5-17)11-30-22(34)23(8-9-23)32-21(33)16-12-28-14-29-13-16/h2-7,10,12-14,31H,8-9,11H2,1H3,(H,30,34)(H,32,33)
InChIKeyBEMALIWZJVOINU-UHFFFAOYSA-N
XLogP3.22
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate
CID 67532688
N-[1-[[4-(4-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496435
N-[1-[[4-(4-methoxy-2-methylanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496187
N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 46899223
N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
CID 67542803
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
CID 59496233
N-[1-[[4-(4-fluoro-2-methylanilino)phenyl]methylcarbamoyl]cyclopropyl]-2-methylpyrimidine-5-carboxamide
CID 91173666
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381
2-(methylamino)-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496287
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide
CID 59496517

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 59496190) is N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is CS(=O)(=O)c1ccc(Nc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is BEMALIWZJVOINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-37(35,36)18-6-7-20(19(10-18)24(25,26)27)31-17-4-2-15(3-5-17)11-30-22(34)23(8-9-23)32-21(33)16-12-28-14-29-13-16/h2-7,10,12-14,31H,8-9,11H2,1H3,(H,30,34)(H,32,33).
What are the key properties of N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 533.53 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59496190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).