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

C22H28F6N2O — CID 44573409

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-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](NC2CCC2)C1
InChIInChI=1S/C22H28F6N2O/c1-13(2)20(7-6-18(11-20)30-17-4-3-5-17)19(31)29-12-14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h8-10,13,17-18,30H,3-7,11-12H2,1-2H3,(H,29,31)/t18-,20+/m1/s1
InChIKeyMNQVTPQZNBDJEU-QUCCMNQESA-N
MW450.47 g/mol
LogP5.68
Rot. Bonds6

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573409) has the molecular formula C22H28F6N2O and a molecular weight of 450.47 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573409
Molecular FormulaC22H28F6N2O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-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](NC2CCC2)C1
InChIInChI=1S/C22H28F6N2O/c1-13(2)20(7-6-18(11-20)30-17-4-3-5-17)19(31)29-12-14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h8-10,13,17-18,30H,3-7,11-12H2,1-2H3,(H,29,31)/t18-,20+/m1/s1
InChIKeyMNQVTPQZNBDJEU-QUCCMNQESA-N
XLogP5.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573409) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-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](NC2CCC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is MNQVTPQZNBDJEU-QUCCMNQESA-N. The full InChI is InChI=1S/C22H28F6N2O/c1-13(2)20(7-6-18(11-20)30-17-4-3-5-17)19(31)29-12-14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h8-10,13,17-18,30H,3-7,11-12H2,1-2H3,(H,29,31)/t18-,20+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 5.68, 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-(cyclobutylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).