(2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide

C27H27ClN4O — CID 139426233

IUPAC(2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
SMILESC[C@H](Cc1ccc(Cl)cc1)N[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1
InChIInChI=1S/C27H27ClN4O/c1-19(16-20-8-12-24(28)13-9-20)30-26(22-6-4-3-5-7-22)27(33)31-25-14-10-21(11-15-25)23-17-29-32(2)18-23/h3-15,17-19,26,30H,16H2,1-2H3,(H,31,33)/t19-,26+/m1/s1
InChIKeyQQVYJEMKINPYTO-BCHFMIIMSA-N
MW458.99 g/mol
LogP5.64
Rot. Bonds8

About (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide

(2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (PubChem CID 139426233) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
PubChem CID139426233
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC Name(2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
SMILESC[C@H](Cc1ccc(Cl)cc1)N[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1
InChIInChI=1S/C27H27ClN4O/c1-19(16-20-8-12-24(28)13-9-20)30-26(22-6-4-3-5-7-22)27(33)31-25-14-10-21(11-15-25)23-17-29-32(2)18-23/h3-15,17-19,26,30H,16H2,1-2H3,(H,31,33)/t19-,26+/m1/s1
InChIKeyQQVYJEMKINPYTO-BCHFMIIMSA-N
XLogP5.64
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (CID 139426233) is (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide is C[C@H](Cc1ccc(Cl)cc1)N[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The InChIKey is QQVYJEMKINPYTO-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H27ClN4O/c1-19(16-20-8-12-24(28)13-9-20)30-26(22-6-4-3-5-7-22)27(33)31-25-14-10-21(11-15-25)23-17-29-32(2)18-23/h3-15,17-19,26,30H,16H2,1-2H3,(H,31,33)/t19-,26+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
(2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide has a molecular weight of 458.99 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 139426233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).