trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide

C23H30F6N2O2 — CID 44573485

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-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](NC2CCOCC2)C1
InChIInChI=1S/C23H30F6N2O2/c1-14(2)21(6-3-19(12-21)31-18-4-7-33-8-5-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1
InChIKeyDGIOQDYTHUIYCG-CTNGQTDRSA-N
MW480.49 g/mol
LogP5.30
Rot. Bonds6

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573485) has the molecular formula C23H30F6N2O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573485
Molecular FormulaC23H30F6N2O2
Molecular Weight480.49 g/mol
Exact Mass480.22
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-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](NC2CCOCC2)C1
InChIInChI=1S/C23H30F6N2O2/c1-14(2)21(6-3-19(12-21)31-18-4-7-33-8-5-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1
InChIKeyDGIOQDYTHUIYCG-CTNGQTDRSA-N
XLogP5.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573485) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-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](NC2CCOCC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is DGIOQDYTHUIYCG-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H30F6N2O2/c1-14(2)21(6-3-19(12-21)31-18-4-7-33-8-5-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).