N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide

C31H29ClF3N5O4 — CID 57213609

IUPACN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCNC1CC(c2cncn2Cc2ccc(OC(F)(F)F)cc2)c2cccc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)c2O1
InChIInChI=1S/C31H29ClF3N5O4/c1-37-27-14-24(26-15-38-17-40(26)16-19-7-11-21(12-8-19)44-31(33,34)35)22-3-2-4-23(28(22)43-27)30(42)39-25(29(36)41)13-18-5-9-20(32)10-6-18/h2-12,15,17,24-25,27,37H,13-14,16H2,1H3,(H2,36,41)(H,39,42)/t24?,25-,27?/m0/s1
InChIKeyWKXUYKSNOULYKK-AYIJWJHJSA-N
MW628.05 g/mol
LogP4.77
Rot. Bonds10

About N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57213609) has the molecular formula C31H29ClF3N5O4 and a molecular weight of 628.05 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57213609
Molecular FormulaC31H29ClF3N5O4
Molecular Weight628.05 g/mol
Exact Mass627.19
IUPAC NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCNC1CC(c2cncn2Cc2ccc(OC(F)(F)F)cc2)c2cccc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)c2O1
InChIInChI=1S/C31H29ClF3N5O4/c1-37-27-14-24(26-15-38-17-40(26)16-19-7-11-21(12-8-19)44-31(33,34)35)22-3-2-4-23(28(22)43-27)30(42)39-25(29(36)41)13-18-5-9-20(32)10-6-18/h2-12,15,17,24-25,27,37H,13-14,16H2,1H3,(H2,36,41)(H,39,42)/t24?,25-,27?/m0/s1
InChIKeyWKXUYKSNOULYKK-AYIJWJHJSA-N
XLogP4.77
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.05
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
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CID 146583831
5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
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5-(1-methylimidazol-4-yl)-2-[1-[(2S)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
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2-[1-[2-[3-Fluoro-4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide
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2-[3,3-Difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide
CID 132014694
2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide
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N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 56983487
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57034734
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57066250
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57085355

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57213609) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide is CNC1CC(c2cncn2Cc2ccc(OC(F)(F)F)cc2)c2cccc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)c2O1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is WKXUYKSNOULYKK-AYIJWJHJSA-N. The full InChI is InChI=1S/C31H29ClF3N5O4/c1-37-27-14-24(26-15-38-17-40(26)16-19-7-11-21(12-8-19)44-31(33,34)35)22-3-2-4-23(28(22)43-27)30(42)39-25(29(36)41)13-18-5-9-20(32)10-6-18/h2-12,15,17,24-25,27,37H,13-14,16H2,1H3,(H2,36,41)(H,39,42)/t24?,25-,27?/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide?
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 628.05 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(methylamino)-4-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57213609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).