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

C27H30F6N2O — CID 44573537

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-2-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](NC2Cc3ccccc3C2)C1
InChIInChI=1S/C27H30F6N2O/c1-16(2)25(8-7-22(14-25)35-23-11-18-5-3-4-6-19(18)12-23)24(36)34-15-17-9-20(26(28,29)30)13-21(10-17)27(31,32)33/h3-6,9-10,13,16,22-23,35H,7-8,11-12,14-15H2,1-2H3,(H,34,36)/t22-,25+/m1/s1
InChIKeyGPJZELFFKDTKHW-RDGATRHJSA-N
MW512.54 g/mol
LogP6.29
Rot. Bonds6

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-2-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573537) 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-2-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-2-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573537
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-2-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](NC2Cc3ccccc3C2)C1
InChIInChI=1S/C27H30F6N2O/c1-16(2)25(8-7-22(14-25)35-23-11-18-5-3-4-6-19(18)12-23)24(36)34-15-17-9-20(26(28,29)30)13-21(10-17)27(31,32)33/h3-6,9-10,13,16,22-23,35H,7-8,11-12,14-15H2,1-2H3,(H,34,36)/t22-,25+/m1/s1
InChIKeyGPJZELFFKDTKHW-RDGATRHJSA-N
XLogP6.29
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 ≤ 56.29
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-2-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide with MolForge

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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-2-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-2-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573537) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-2-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-2-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-2-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](NC2Cc3ccccc3C2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-2-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is GPJZELFFKDTKHW-RDGATRHJSA-N. The full InChI is InChI=1S/C27H30F6N2O/c1-16(2)25(8-7-22(14-25)35-23-11-18-5-3-4-6-19(18)12-23)24(36)34-15-17-9-20(26(28,29)30)13-21(10-17)27(31,32)33/h3-6,9-10,13,16,22-23,35H,7-8,11-12,14-15H2,1-2H3,(H,34,36)/t22-,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-2-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1H-inden-2-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 6.29, 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-2-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).