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

C27H27ClN4O — CID 175631857

IUPAC2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
SMILESC[C@H](CNC(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O/c1-19(20-8-12-24(28)13-9-20)16-29-26(22-6-4-3-5-7-22)27(33)31-25-14-10-21(11-15-25)23-17-30-32(2)18-23/h3-15,17-19,26,29H,16H2,1-2H3,(H,31,33)/t19-,26?/m1/s1
InChIKeyNYMXCLKCVUYUFP-ICCFGIFFSA-N
MW458.99 g/mol
LogP5.81
Rot. Bonds8

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

2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (PubChem CID 175631857) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
PubChem CID175631857
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC Name2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
SMILESC[C@H](CNC(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O/c1-19(20-8-12-24(28)13-9-20)16-29-26(22-6-4-3-5-7-22)27(33)31-25-14-10-21(11-15-25)23-17-30-32(2)18-23/h3-15,17-19,26,29H,16H2,1-2H3,(H,31,33)/t19-,26?/m1/s1
InChIKeyNYMXCLKCVUYUFP-ICCFGIFFSA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide;(2R)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 158662618
(2R)-2-[[(2S)-2-(4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 157190906
2-[2-(4-methylphenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 175630363
(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139422885
(2S)-2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139423133
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426138
3-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426223
2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 139416919
2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 139425931
(2S)-2-[[(2S)-2-(2-fluoro-4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 157442940
(2S)-2-[[(2S)-2-(4-methylphenyl)propyl]amino]-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 157190903
(2R)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)propylamino]-2-phenylacetamide
CID 167706593

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (CID 175631857) is 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide is C[C@H](CNC(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
The InChIKey is NYMXCLKCVUYUFP-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H27ClN4O/c1-19(20-8-12-24(28)13-9-20)16-29-26(22-6-4-3-5-7-22)27(33)31-25-14-10-21(11-15-25)23-17-30-32(2)18-23/h3-15,17-19,26,29H,16H2,1-2H3,(H,31,33)/t19-,26?/m1/s1.
What are the key properties of 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide?
2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide has a molecular weight of 458.99 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 175631857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).