(2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid

C29H27Cl2F3N2O4 — CID 69434616

IUPAC(2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCC1([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Cc2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)O)CCCCC1
InChIInChI=1S/C29H27Cl2F3N2O4/c1-28(9-5-2-6-10-28)25(27(39)40)36-26(38)20-11-16-7-3-4-8-17(16)12-23(20)35-24(37)15-19-21(30)13-18(14-22(19)31)29(32,33)34/h3-4,7-8,11-14,25H,2,5-6,9-10,15H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t25-/m1/s1
InChIKeyNSPWVJORZOVUPN-RUZDIDTESA-N
MW595.45 g/mol
LogP7.50
Rot. Bonds7

About (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid

(2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (PubChem CID 69434616) has the molecular formula C29H27Cl2F3N2O4 and a molecular weight of 595.45 g/mol. Its IUPAC name is (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
PubChem CID69434616
Molecular FormulaC29H27Cl2F3N2O4
Molecular Weight595.45 g/mol
Exact Mass594.13
IUPAC Name(2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCC1([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Cc2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)O)CCCCC1
InChIInChI=1S/C29H27Cl2F3N2O4/c1-28(9-5-2-6-10-28)25(27(39)40)36-26(38)20-11-16-7-3-4-8-17(16)12-23(20)35-24(37)15-19-21(30)13-18(14-22(19)31)29(32,33)34/h3-4,7-8,11-14,25H,2,5-6,9-10,15H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t25-/m1/s1
InChIKeyNSPWVJORZOVUPN-RUZDIDTESA-N
XLogP7.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carbonyl]amino]butanoic acid
CID 11519023
(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69432448
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434491
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273
(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
CID 44560952
(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69436385
2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41259474
2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 41259473
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 113000074
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17479149
(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69431876
3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]naphthalene-2-carboxamide
CID 141145917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The IUPAC name of (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (CID 69434616) is (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.
What is the SMILES notation for (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The canonical SMILES for (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is CC1([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Cc2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The InChIKey is NSPWVJORZOVUPN-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27Cl2F3N2O4/c1-28(9-5-2-6-10-28)25(27(39)40)36-26(38)20-11-16-7-3-4-8-17(16)12-23(20)35-24(37)15-19-21(30)13-18(14-22(19)31)29(32,33)34/h3-4,7-8,11-14,25H,2,5-6,9-10,15H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t25-/m1/s1.
What are the key properties of (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?
(2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid has a molecular weight of 595.45 g/mol, XLogP of 7.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetyl]amino]naphthalene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is sourced from PubChem (CID 69434616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).