(2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C25H28F3N7O5S — CID 67409274

IUPAC(2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3cnnn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H28F3N7O5S/c1-2-3-18-4-6-19(7-5-18)14-29-24(37)22-15-33(23(36)16-34-17-30-31-32-34)12-13-35(22)41(38,39)21-10-8-20(9-11-21)40-25(26,27)28/h4-11,17,22H,2-3,12-16H2,1H3,(H,29,37)/t22-/m1/s1
InChIKeyWLSQDNVDHZQNOX-JOCHJYFZSA-N
MW595.60 g/mol
LogP1.74
Rot. Bonds10

About (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67409274) has the molecular formula C25H28F3N7O5S and a molecular weight of 595.60 g/mol. Its IUPAC name is (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67409274
Molecular FormulaC25H28F3N7O5S
Molecular Weight595.60 g/mol
Exact Mass595.18
IUPAC Name(2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3cnnn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H28F3N7O5S/c1-2-3-18-4-6-19(7-5-18)14-29-24(37)22-15-33(23(36)16-34-17-30-31-32-34)12-13-35(22)41(38,39)21-10-8-20(9-11-21)40-25(26,27)28/h4-11,17,22H,2-3,12-16H2,1H3,(H,29,37)/t22-/m1/s1
InChIKeyWLSQDNVDHZQNOX-JOCHJYFZSA-N
XLogP1.74
TPSA139.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67409274) is (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCCc1ccc(CNC(=O)[C@H]2CN(C(=O)Cn3cnnn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is WLSQDNVDHZQNOX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28F3N7O5S/c1-2-3-18-4-6-19(7-5-18)14-29-24(37)22-15-33(23(36)16-34-17-30-31-32-34)12-13-35(22)41(38,39)21-10-8-20(9-11-21)40-25(26,27)28/h4-11,17,22H,2-3,12-16H2,1H3,(H,29,37)/t22-/m1/s1.
What are the key properties of (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 595.60 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-propylphenyl)methyl]-4-[2-(tetrazol-1-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67409274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).