tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate

C26H33F3N2O4 — CID 110146233

IUPACtert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate
SMILESCc1ccccc1CN(C)[C@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33F3N2O4/c1-16-9-6-7-10-17(16)15-31(5)22-20(30-24(33)35-25(2,3)4)14-21(23(22)32)34-19-12-8-11-18(13-19)26(27,28)29/h6-13,20-23,32H,14-15H2,1-5H3,(H,30,33)/t20-,21-,22+,23+/m0/s1
InChIKeyUFYFNAUIKJSKBE-MYDTUXCISA-N
MW494.55 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate

tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate (PubChem CID 110146233) has the molecular formula C26H33F3N2O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate
PubChem CID110146233
Molecular FormulaC26H33F3N2O4
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Nametert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate
SMILESCc1ccccc1CN(C)[C@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33F3N2O4/c1-16-9-6-7-10-17(16)15-31(5)22-20(30-24(33)35-25(2,3)4)14-21(23(22)32)34-19-12-8-11-18(13-19)26(27,28)29/h6-13,20-23,32H,14-15H2,1-5H3,(H,30,33)/t20-,21-,22+,23+/m0/s1
InChIKeyUFYFNAUIKJSKBE-MYDTUXCISA-N
XLogP4.92
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate
CID 110155547
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate
CID 110158591
2-amino-N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]acetamide
CID 110155534
4-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]amino]-4-oxobutanoic acid
CID 129456907
tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate
CID 129453726
tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
CID 110155556
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-(methylamino)-4-phenoxycyclopentyl]carbamate
CID 110152916
tert-butyl N-[(1R,2S,3R,4R)-2-[(4-chlorophenyl)methyl-methylamino]-3-hydroxy-4-phenoxycyclohexyl]carbamate
CID 129458260
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide
CID 110158519
tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
CID 110158583
tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-4-phenoxy-2-pyrrolidin-1-ylcyclopentyl]carbamate
CID 110157706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate (CID 110146233) is tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate is Cc1ccccc1CN(C)[C@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate?
The InChIKey is UFYFNAUIKJSKBE-MYDTUXCISA-N. The full InChI is InChI=1S/C26H33F3N2O4/c1-16-9-6-7-10-17(16)15-31(5)22-20(30-24(33)35-25(2,3)4)14-21(23(22)32)34-19-12-8-11-18(13-19)26(27,28)29/h6-13,20-23,32H,14-15H2,1-5H3,(H,30,33)/t20-,21-,22+,23+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate?
tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate has a molecular weight of 494.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate is sourced from PubChem (CID 110146233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).