(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide

C27H25ClF3N5O2 — CID 143092998

IUPAC(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc2c(ccn2-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C27H25ClF3N5O2/c1-15(2)24(32)25(37)33-18-6-10-23-16(13-18)11-12-36(23)20-7-3-17(4-8-20)34-26(38)35-19-5-9-22(28)21(14-19)27(29,30)31/h3-15,24H,32H2,1-2H3,(H,33,37)(H2,34,35,38)/t24-/m0/s1
InChIKeyYDYPJQDSXDLFDO-DEOSSOPVSA-N
MW543.98 g/mol
LogP6.87
Rot. Bonds6

About (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide

(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide (PubChem CID 143092998) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide
PubChem CID143092998
Molecular FormulaC27H25ClF3N5O2
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC Name(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc2c(ccn2-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C27H25ClF3N5O2/c1-15(2)24(32)25(37)33-18-6-10-23-16(13-18)11-12-36(23)20-7-3-17(4-8-20)34-26(38)35-19-5-9-22(28)21(14-19)27(29,30)31/h3-15,24H,32H2,1-2H3,(H,33,37)(H2,34,35,38)/t24-/m0/s1
InChIKeyYDYPJQDSXDLFDO-DEOSSOPVSA-N
XLogP6.87
TPSA101.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
CID 23154976
tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate
CID 59725979
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
(2S)-2-amino-3-methyl-N-(1-methylindol-5-yl)butanamide
CID 110837856
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
CID 69314030
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
CID 87781204
2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea
CID 162568423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide (CID 143092998) is (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1ccc2c(ccn2-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide?
The InChIKey is YDYPJQDSXDLFDO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2/c1-15(2)24(32)25(37)33-18-6-10-23-16(13-18)11-12-36(23)20-7-3-17(4-8-20)34-26(38)35-19-5-9-22(28)21(14-19)27(29,30)31/h3-15,24H,32H2,1-2H3,(H,33,37)(H2,34,35,38)/t24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide?
(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide has a molecular weight of 543.98 g/mol, XLogP of 6.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide is sourced from PubChem (CID 143092998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).