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

C22H28F6N2O2 — CID 44573451

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-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](NC2CCOC2)C1
InChIInChI=1S/C22H28F6N2O2/c1-13(2)20(5-3-17(10-20)30-18-4-6-32-12-18)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t17-,18?,20+/m1/s1
InChIKeyBRHJAGJURCIHNQ-IKCNDWCXSA-N
MW466.47 g/mol
LogP4.91
Rot. Bonds6

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44573451) has the molecular formula C22H28F6N2O2 and a molecular weight of 466.47 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44573451
Molecular FormulaC22H28F6N2O2
Molecular Weight466.47 g/mol
Exact Mass466.21
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-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](NC2CCOC2)C1
InChIInChI=1S/C22H28F6N2O2/c1-13(2)20(5-3-17(10-20)30-18-4-6-32-12-18)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t17-,18?,20+/m1/s1
InChIKeyBRHJAGJURCIHNQ-IKCNDWCXSA-N
XLogP4.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-N-(3,5-bis(trifluoro methyl)benzyl)-1-isopropyl-3-(3-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44593562
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-(trifluoromethyl)tetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44573649
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3-ethyl tetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44593563
(1S,3R)-N-(3,5-bis(trifluoromethyl)benz yl)-3-(3-fluorotetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44593564
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3-cyclopropyltetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 10052388
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(2-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 10323468
(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 11397616
((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(3-(trifluoromethyl)phenyl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 11641253
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3-hydroxytetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44573609
cis-(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 25256791
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(cyclobutylamino)-1-isopropylcyclopentanecarboxamide
CID 44573409
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-((tetrahydro-2H-pyran-4-yl)methylamino)cyclopentanecarboxamide
CID 44573410

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 44573451) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-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](NC2CCOC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is BRHJAGJURCIHNQ-IKCNDWCXSA-N. The full InChI is InChI=1S/C22H28F6N2O2/c1-13(2)20(5-3-17(10-20)30-18-4-6-32-12-18)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t17-,18?,20+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 466.47 g/mol, XLogP of 4.91, 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-(oxolan-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44573451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).