N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide

C22H21ClF6N2O2 — CID 125498389

IUPACN-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)N[C@@H]1CCc2cc(NC[C@@](O)(c3cc(Cl)cc(C(F)(F)F)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H21ClF6N2O2/c1-2-19(32)31-18-6-3-12-7-16(4-5-17(12)18)30-11-20(33,22(27,28)29)13-8-14(21(24,25)26)10-15(23)9-13/h4-5,7-10,18,30,33H,2-3,6,11H2,1H3,(H,31,32)/t18-,20-/m1/s1
InChIKeyBWFSNPZJVOOMQC-UYAOXDASSA-N
MW494.86 g/mol
LogP5.73
Rot. Bonds6

About N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide

N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 125498389) has the molecular formula C22H21ClF6N2O2 and a molecular weight of 494.86 g/mol. Its IUPAC name is N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound NameN-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID125498389
Molecular FormulaC22H21ClF6N2O2
Molecular Weight494.86 g/mol
Exact Mass494.12
IUPAC NameN-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)N[C@@H]1CCc2cc(NC[C@@](O)(c3cc(Cl)cc(C(F)(F)F)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H21ClF6N2O2/c1-2-19(32)31-18-6-3-12-7-16(4-5-17(12)18)30-11-20(33,22(27,28)29)13-8-14(21(24,25)26)10-15(23)9-13/h4-5,7-10,18,30,33H,2-3,6,11H2,1H3,(H,31,32)/t18-,20-/m1/s1
InChIKeyBWFSNPZJVOOMQC-UYAOXDASSA-N
XLogP5.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.86
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide
CID 125498501
1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea
CID 125498565
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 125498493
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498524
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498523
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
CID 125498609
N-[5-(nitrosomethyl)-2,3-dihydro-1H-inden-1-yl]propanamide
CID 91202520
N-[2-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]propanamide
CID 94212219
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164993011
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
CID 125498189
2-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)acetamide
CID 119300808
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3,3,3-trifluoropropanamide
CID 79740816

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide (CID 125498389) is N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide is CCC(=O)N[C@@H]1CCc2cc(NC[C@@](O)(c3cc(Cl)cc(C(F)(F)F)c3)C(F)(F)F)ccc21.
What is the InChIKey of N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is BWFSNPZJVOOMQC-UYAOXDASSA-N. The full InChI is InChI=1S/C22H21ClF6N2O2/c1-2-19(32)31-18-6-3-12-7-16(4-5-17(12)18)30-11-20(33,22(27,28)29)13-8-14(21(24,25)26)10-15(23)9-13/h4-5,7-10,18,30,33H,2-3,6,11H2,1H3,(H,31,32)/t18-,20-/m1/s1.
What are the key properties of N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide?
N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 494.86 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 125498389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).