trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide

C27H30F6N2O — CID 44573568

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc32)C1
InChIInChI=1S/C27H30F6N2O/c1-16(2)25(10-9-21(14-25)35-23-8-7-18-5-3-4-6-22(18)23)24(36)34-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h3-6,11-13,16,21,23,35H,7-10,14-15H2,1-2H3,(H,34,36)/t21-,23?,25+/m1/s1
InChIKeyYYRQKVPZQIKPRY-KYPFDINASA-N
MW512.54 g/mol
LogP6.81
Rot. Bonds6

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573568) has the molecular formula C27H30F6N2O and a molecular weight of 512.54 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573568
Molecular FormulaC27H30F6N2O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc32)C1
InChIInChI=1S/C27H30F6N2O/c1-16(2)25(10-9-21(14-25)35-23-8-7-18-5-3-4-6-22(18)23)24(36)34-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h3-6,11-13,16,21,23,35H,7-10,14-15H2,1-2H3,(H,34,36)/t21-,23?,25+/m1/s1
InChIKeyYYRQKVPZQIKPRY-KYPFDINASA-N
XLogP6.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Related Compounds

CCR2 Antagonist
CID 44454820
trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 44425645
trans-(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylpropyl)-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425647
trans-(1S,3R)-1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425652
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclopentane-1-carboxamide
CID 11295434
(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 11397616
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]butanamide
CID 44415880
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
CID 44415898
(2S)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-cyclopropyl-4-{spiro[indene-1,4''-piperidine]-1''-yl}butanamide
CID 44415922
(2R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-methyl-4-{spiro[indene-1,4''-piperidine]-1''-yl}butanamide
CID 44415939
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclobutyl-4-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]butanamide
CID 44416138
N-(3,5-bis(trifluoromethyl)benzyl)-3-(4-phenylpiperidin-1-yl)cyclopentanecarboxamide
CID 44423281

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573568) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc32)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is YYRQKVPZQIKPRY-KYPFDINASA-N. The full InChI is InChI=1S/C27H30F6N2O/c1-16(2)25(10-9-21(14-25)35-23-8-7-18-5-3-4-6-22(18)23)24(36)34-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h3-6,11-13,16,21,23,35H,7-10,14-15H2,1-2H3,(H,34,36)/t21-,23?,25+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).