(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C27H28F5N5O5S — CID 67409522

IUPAC(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F5N5O5S/c1-2-26(28,29)19-5-3-18(4-6-19)13-35-25(39)23-16-36(24-15-33-20(17-38)14-34-24)11-12-37(23)43(40,41)22-9-7-21(8-10-22)42-27(30,31)32/h3-10,14-15,23,38H,2,11-13,16-17H2,1H3,(H,35,39)/t23-/m1/s1
InChIKeyQUZJUCRAYYYWAU-HSZRJFAPSA-N
MW629.61 g/mol
LogP3.57
Rot. Bonds10

About (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67409522) has the molecular formula C27H28F5N5O5S and a molecular weight of 629.61 g/mol. Its IUPAC name is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67409522
Molecular FormulaC27H28F5N5O5S
Molecular Weight629.61 g/mol
Exact Mass629.17
IUPAC Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F5N5O5S/c1-2-26(28,29)19-5-3-18(4-6-19)13-35-25(39)23-16-36(24-15-33-20(17-38)14-34-24)11-12-37(23)43(40,41)22-9-7-21(8-10-22)42-27(30,31)32/h3-10,14-15,23,38H,2,11-13,16-17H2,1H3,(H,35,39)/t23-/m1/s1
InChIKeyQUZJUCRAYYYWAU-HSZRJFAPSA-N
XLogP3.57
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(1,6-naphthyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410774
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408649
4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 67409032
4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
CID 67412071
(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide
CID 67408820
(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 51035435
(2R)-N-[(4-phenylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408441
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171923696
5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408754

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67409522) is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is QUZJUCRAYYYWAU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28F5N5O5S/c1-2-26(28,29)19-5-3-18(4-6-19)13-35-25(39)23-16-36(24-15-33-20(17-38)14-34-24)11-12-37(23)43(40,41)22-9-7-21(8-10-22)42-27(30,31)32/h3-10,14-15,23,38H,2,11-13,16-17H2,1H3,(H,35,39)/t23-/m1/s1.
What are the key properties of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 629.61 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67409522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).