tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid

C34H40F3N3O3 — CID 70944856

IUPACtert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C34H40F3N3O3/c1-33(2,3)40(32(41)42)27-15-17-39(21-27)18-16-38-30-20-28(30)25-11-14-31(43-22-23-7-5-4-6-8-23)29(19-25)24-9-12-26(13-10-24)34(35,36)37/h4-14,19,27-28,30,38H,15-18,20-22H2,1-3H3,(H,41,42)/t27-,28+,30-/m1/s1
InChIKeyUXWYNOANFKFISF-OYKXOOMRSA-N
MW595.71 g/mol
LogP7.25
Rot. Bonds10

About tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 70944856) has the molecular formula C34H40F3N3O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid
PubChem CID70944856
Molecular FormulaC34H40F3N3O3
Molecular Weight595.71 g/mol
Exact Mass595.30
IUPAC Nametert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C34H40F3N3O3/c1-33(2,3)40(32(41)42)27-15-17-39(21-27)18-16-38-30-20-28(30)25-11-14-31(43-22-23-7-5-4-6-8-23)29(19-25)24-9-12-26(13-10-24)34(35,36)37/h4-14,19,27-28,30,38H,15-18,20-22H2,1-3H3,(H,41,42)/t27-,28+,30-/m1/s1
InChIKeyUXWYNOANFKFISF-OYKXOOMRSA-N
XLogP7.25
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 51035129
1-[2-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
CID 77219986
5-[[2-(3-phenyl-4-phenylmethoxyphenyl)cyclopropyl]amino]pentanamide
CID 67114740
[(1R,2S)-1-tert-butyl-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] carbamate
CID 70945001
(3S)-1-[2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 51034903
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride
CID 89123889
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
N,N-dimethyl-1-[[4-(2-phenylmethoxyphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11696722
N-benzyl-2,2,2-trifluoro-N-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropyl]phenyl]acetamide
CID 118304147
(3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
CID 126485682
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid (CID 70944856) is tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is UXWYNOANFKFISF-OYKXOOMRSA-N. The full InChI is InChI=1S/C34H40F3N3O3/c1-33(2,3)40(32(41)42)27-15-17-39(21-27)18-16-38-30-20-28(30)25-11-14-31(43-22-23-7-5-4-6-8-23)29(19-25)24-9-12-26(13-10-24)34(35,36)37/h4-14,19,27-28,30,38H,15-18,20-22H2,1-3H3,(H,41,42)/t27-,28+,30-/m1/s1.
What are the key properties of tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 595.71 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 70944856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).