2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C24H22Cl2F3N5O — CID 10229934

IUPAC2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(NCc2ccc(Cl)c(Cl)c2)nc1N1CCCC1
InChIInChI=1S/C24H22Cl2F3N5O/c25-19-8-5-16(11-20(19)26)13-31-23-32-14-18(21(33-23)34-9-1-2-10-34)22(35)30-12-15-3-6-17(7-4-15)24(27,28)29/h3-8,11,14H,1-2,9-10,12-13H2,(H,30,35)(H,31,32,33)
InChIKeyVEEWIZCQPOGPSS-UHFFFAOYSA-N
MW524.37 g/mol
LogP5.94
Rot. Bonds7

About 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10229934) has the molecular formula C24H22Cl2F3N5O and a molecular weight of 524.37 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10229934
Molecular FormulaC24H22Cl2F3N5O
Molecular Weight524.37 g/mol
Exact Mass523.12
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(NCc2ccc(Cl)c(Cl)c2)nc1N1CCCC1
InChIInChI=1S/C24H22Cl2F3N5O/c25-19-8-5-16(11-20(19)26)13-31-23-32-14-18(21(33-23)34-9-1-2-10-34)22(35)30-12-15-3-6-17(7-4-15)24(27,28)29/h3-8,11,14H,1-2,9-10,12-13H2,(H,30,35)(H,31,32,33)
InChIKeyVEEWIZCQPOGPSS-UHFFFAOYSA-N
XLogP5.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 57334592
2-[(3-chlorophenyl)methylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 71552866
4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 71552941
4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 71553012
4-(cyclopentylamino)-2-[(2,4-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 164618252
N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyrimidine-5-carboxamide
CID 156395738
US11014963, Example 52
CID 162369459
N-[(4-chlorophenyl)methyl]-2-(dimethylamino)pyrimidine-5-carboxamide
CID 16028125
2-[(4-chlorophenyl)methylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 71552782
4-amino-N-(3-chloro-4-fluorobenzyl)-2-(piperidin-1-yl)pyrimidine-5-carboxamide
CID 53336237
4-amino-N-(3-chloro-4-fluorobenzyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 53490806
4-amino-2-(azepan-1-yl)-N-(3-chloro-4-fluorobenzyl)pyrimidine-5-carboxamide
CID 53490807

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10229934) is 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(NCc2ccc(Cl)c(Cl)c2)nc1N1CCCC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is VEEWIZCQPOGPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N5O/c25-19-8-5-16(11-20(19)26)13-31-23-32-14-18(21(33-23)34-9-1-2-10-34)22(35)30-12-15-3-6-17(7-4-15)24(27,28)29/h3-8,11,14H,1-2,9-10,12-13H2,(H,30,35)(H,31,32,33).
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 524.37 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10229934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).