(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine

C27H32F3N5O5S — CID 171931447

IUPAC(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
SMILESCCCc1ccc(CN)cc1.Nc1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)nc1
InChIInChI=1S/C17H17F3N4O5S.C10H15N/c18-17(19,20)29-12-2-4-13(5-3-12)30(27,28)24-8-7-23(10-14(24)16(25)26)15-6-1-11(21)9-22-15;1-2-3-9-4-6-10(8-11)7-5-9/h1-6,9,14H,7-8,10,21H2,(H,25,26);4-7H,2-3,8,11H2,1H3/t14-;/m1./s1
InChIKeyAQTFUGXUSDVVIH-PFEQFJNWSA-N
MW595.64 g/mol
LogP3.62
Rot. Bonds8

About (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine

(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine (PubChem CID 171931447) has the molecular formula C27H32F3N5O5S and a molecular weight of 595.64 g/mol. Its IUPAC name is (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine.

Molecular Properties

Compound Name(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
PubChem CID171931447
Molecular FormulaC27H32F3N5O5S
Molecular Weight595.64 g/mol
Exact Mass595.21
IUPAC Name(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
SMILESCCCc1ccc(CN)cc1.Nc1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)nc1
InChIInChI=1S/C17H17F3N4O5S.C10H15N/c18-17(19,20)29-12-2-4-13(5-3-12)30(27,28)24-8-7-23(10-14(24)16(25)26)15-6-1-11(21)9-22-15;1-2-3-9-4-6-10(8-11)7-5-9/h1-6,9,14H,7-8,10,21H2,(H,25,26);4-7H,2-3,8,11H2,1H3/t14-;/m1./s1
InChIKeyAQTFUGXUSDVVIH-PFEQFJNWSA-N
XLogP3.62
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[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
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91191790
5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408754
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-([1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171924529
[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 159110814
4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
CID 67412071
(2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine
CID 171932445
(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67411704
(2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide
CID 158722303
(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide
CID 158045249
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine?
The IUPAC name of (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine (CID 171931447) is (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine.
What is the SMILES notation for (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine?
The canonical SMILES for (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine is CCCc1ccc(CN)cc1.Nc1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)nc1.
What is the InChIKey of (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine?
The InChIKey is AQTFUGXUSDVVIH-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H17F3N4O5S.C10H15N/c18-17(19,20)29-12-2-4-13(5-3-12)30(27,28)24-8-7-23(10-14(24)16(25)26)15-6-1-11(21)9-22-15;1-2-3-9-4-6-10(8-11)7-5-9/h1-6,9,14H,7-8,10,21H2,(H,25,26);4-7H,2-3,8,11H2,1H3/t14-;/m1./s1.
What are the key properties of (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine?
(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine has a molecular weight of 595.64 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine is sourced from PubChem (CID 171931447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).