(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C25H29F3N4O — CID 166025401

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C25H29F3N4O/c1-32(2)20(13-17-8-9-22-19(12-17)15-30-31-22)16-29-23(33)14-21(18-6-4-3-5-7-18)24(10-11-24)25(26,27)28/h3-9,12,15,20-21H,10-11,13-14,16H2,1-2H3,(H,29,33)(H,30,31)/t20-,21-/m0/s1
InChIKeyZKWPQRTWZFVEMX-SFTDATJTSA-N
MW458.53 g/mol
LogP4.67
Rot. Bonds9

About (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025401) has the molecular formula C25H29F3N4O and a molecular weight of 458.53 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025401
Molecular FormulaC25H29F3N4O
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C25H29F3N4O/c1-32(2)20(13-17-8-9-22-19(12-17)15-30-31-22)16-29-23(33)14-21(18-6-4-3-5-7-18)24(10-11-24)25(26,27)28/h3-9,12,15,20-21H,10-11,13-14,16H2,1-2H3,(H,29,33)(H,30,31)/t20-,21-/m0/s1
InChIKeyZKWPQRTWZFVEMX-SFTDATJTSA-N
XLogP4.67
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025401) is (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CN(C)[C@H](CNC(=O)C[C@@H](c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc2[nH]ncc2c1.
What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is ZKWPQRTWZFVEMX-SFTDATJTSA-N. The full InChI is InChI=1S/C25H29F3N4O/c1-32(2)20(13-17-8-9-22-19(12-17)15-30-31-22)16-29-23(33)14-21(18-6-4-3-5-7-18)24(10-11-24)25(26,27)28/h3-9,12,15,20-21H,10-11,13-14,16H2,1-2H3,(H,29,33)(H,30,31)/t20-,21-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 458.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).