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

C24H23ClF3N5O — CID 10163402

IUPAC2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(NCc2cccc(Cl)c2)nc1N1CCCC1
InChIInChI=1S/C24H23ClF3N5O/c25-19-5-3-4-17(12-19)14-30-23-31-15-20(21(32-23)33-10-1-2-11-33)22(34)29-13-16-6-8-18(9-7-16)24(26,27)28/h3-9,12,15H,1-2,10-11,13-14H2,(H,29,34)(H,30,31,32)
InChIKeyLPTGMQAGIISZGP-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.29
Rot. Bonds7

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

2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10163402) has the molecular formula C24H23ClF3N5O and a molecular weight of 489.93 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10163402
Molecular FormulaC24H23ClF3N5O
Molecular Weight489.93 g/mol
Exact Mass489.15
IUPAC Name2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(NCc2cccc(Cl)c2)nc1N1CCCC1
InChIInChI=1S/C24H23ClF3N5O/c25-19-5-3-4-17(12-19)14-30-23-31-15-20(21(32-23)33-10-1-2-11-33)22(34)29-13-16-6-8-18(9-7-16)24(26,27)28/h3-9,12,15H,1-2,10-11,13-14H2,(H,29,34)(H,30,31,32)
InChIKeyLPTGMQAGIISZGP-UHFFFAOYSA-N
XLogP5.29
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10163402) is 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(NCc2cccc(Cl)c2)nc1N1CCCC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is LPTGMQAGIISZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O/c25-19-5-3-4-17(12-19)14-30-23-31-15-20(21(32-23)33-10-1-2-11-33)22(34)29-13-16-6-8-18(9-7-16)24(26,27)28/h3-9,12,15H,1-2,10-11,13-14H2,(H,29,34)(H,30,31,32).
What are the key properties of 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 489.93 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10163402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).