(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C25H21ClF3N7O4S — CID 67408649

IUPAC(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H21ClF3N7O4S/c26-17-3-1-16(2-4-17)11-32-24(37)21-14-35(22-13-31-20-12-30-15-33-23(20)34-22)9-10-36(21)41(38,39)19-7-5-18(6-8-19)40-25(27,28)29/h1-8,12-13,15,21H,9-11,14H2,(H,32,37)/t21-/m1/s1
InChIKeyMUJXCGHLVKDUOM-OAQYLSRUSA-N
MW608.00 g/mol
LogP3.17
Rot. Bonds7

About (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67408649) has the molecular formula C25H21ClF3N7O4S and a molecular weight of 608.00 g/mol. Its IUPAC name is (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67408649
Molecular FormulaC25H21ClF3N7O4S
Molecular Weight608.00 g/mol
Exact Mass607.10
IUPAC Name(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H21ClF3N7O4S/c26-17-3-1-16(2-4-17)11-32-24(37)21-14-35(22-13-31-20-12-30-15-33-23(20)34-22)9-10-36(21)41(38,39)19-7-5-18(6-8-19)40-25(27,28)29/h1-8,12-13,15,21H,9-11,14H2,(H,32,37)/t21-/m1/s1
InChIKeyMUJXCGHLVKDUOM-OAQYLSRUSA-N
XLogP3.17
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.00
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-[(4-phenylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408441
(2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409116
(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide
CID 67408820
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67408995
(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 158829119
(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388340
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(1,6-naphthyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410774
(2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388940
2-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxylic acid
CID 87388120
(2R)-4-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388526
(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 51035435

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67408649) is (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is MUJXCGHLVKDUOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21ClF3N7O4S/c26-17-3-1-16(2-4-17)11-32-24(37)21-14-35(22-13-31-20-12-30-15-33-23(20)34-22)9-10-36(21)41(38,39)19-7-5-18(6-8-19)40-25(27,28)29/h1-8,12-13,15,21H,9-11,14H2,(H,32,37)/t21-/m1/s1.
What are the key properties of (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 608.00 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67408649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).