(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide

C24H25ClF6N8O — CID 178109566

IUPAC(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC(F)(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C1
InChIInChI=1S/C24H25ClF6N8O/c1-12-3-2-8-38(11-12)14-6-7-16(15(9-14)21-33-36-37-34-21)32-22(40)17(10-23(26,27)28)39-19(13-4-5-13)18(25)20(35-39)24(29,30)31/h6-7,9,12-13,17H,2-5,8,10-11H2,1H3,(H,32,40)(H,33,34,36,37)/t12-,17+/m1/s1
InChIKeyQZAMQKPUDZMBDH-PXAZEXFGSA-N
MW590.96 g/mol
LogP5.98
Rot. Bonds7

About (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 178109566) has the molecular formula C24H25ClF6N8O and a molecular weight of 590.96 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
PubChem CID178109566
Molecular FormulaC24H25ClF6N8O
Molecular Weight590.96 g/mol
Exact Mass590.17
IUPAC Name(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC(F)(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C1
InChIInChI=1S/C24H25ClF6N8O/c1-12-3-2-8-38(11-12)14-6-7-16(15(9-14)21-33-36-37-34-21)32-22(40)17(10-23(26,27)28)39-19(13-4-5-13)18(25)20(35-39)24(29,30)31/h6-7,9,12-13,17H,2-5,8,10-11H2,1H3,(H,32,40)(H,33,34,36,37)/t12-,17+/m1/s1
InChIKeyQZAMQKPUDZMBDH-PXAZEXFGSA-N
XLogP5.98
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.96
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (CID 178109566) is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is C[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC(F)(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C1.
What is the InChIKey of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The InChIKey is QZAMQKPUDZMBDH-PXAZEXFGSA-N. The full InChI is InChI=1S/C24H25ClF6N8O/c1-12-3-2-8-38(11-12)14-6-7-16(15(9-14)21-33-36-37-34-21)32-22(40)17(10-23(26,27)28)39-19(13-4-5-13)18(25)20(35-39)24(29,30)31/h6-7,9,12-13,17H,2-5,8,10-11H2,1H3,(H,32,40)(H,33,34,36,37)/t12-,17+/m1/s1.
What are the key properties of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 590.96 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 178109566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).