N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide

C34H36F3N5O3 — CID 57496229

IUPACN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCn1nccc1C1CCCN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C34H36F3N5O3/c1-41-29(15-16-39-41)30-14-7-17-42(30)33(45)26-12-6-11-25(20-26)32(44)40-28(19-23-8-3-2-4-9-23)31(43)22-38-21-24-10-5-13-27(18-24)34(35,36)37/h2-6,8-13,15-16,18,20,28,30-31,38,43H,7,14,17,19,21-22H2,1H3,(H,40,44)/t28-,30?,31-/m0/s1
InChIKeySCTQUDMTEVTFMF-DPVMYXJKSA-N
MW619.69 g/mol
LogP4.91
Rot. Bonds11

About N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 57496229) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID57496229
Molecular FormulaC34H36F3N5O3
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCn1nccc1C1CCCN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C34H36F3N5O3/c1-41-29(15-16-39-41)30-14-7-17-42(30)33(45)26-12-6-11-25(20-26)32(44)40-28(19-23-8-3-2-4-9-23)31(43)22-38-21-24-10-5-13-27(18-24)34(35,36)37/h2-6,8-13,15-16,18,20,28,30-31,38,43H,7,14,17,19,21-22H2,1H3,(H,40,44)/t28-,30?,31-/m0/s1
InChIKeySCTQUDMTEVTFMF-DPVMYXJKSA-N
XLogP4.91
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.69
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide (CID 57496229) is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide is Cn1nccc1C1CCCN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is SCTQUDMTEVTFMF-DPVMYXJKSA-N. The full InChI is InChI=1S/C34H36F3N5O3/c1-41-29(15-16-39-41)30-14-7-17-42(30)33(45)26-12-6-11-25(20-26)32(44)40-28(19-23-8-3-2-4-9-23)31(43)22-38-21-24-10-5-13-27(18-24)34(35,36)37/h2-6,8-13,15-16,18,20,28,30-31,38,43H,7,14,17,19,21-22H2,1H3,(H,40,44)/t28-,30?,31-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide?
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 619.69 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(2-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 57496229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).