N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide

C26H30F6N2O2 — CID 59997404

IUPACN-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1(N)CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C26H30F6N2O2/c1-16(2)22(35)34-14-24(33)12-23(13-24,19-7-5-4-6-8-19)15-36-17(3)18-9-20(25(27,28)29)11-21(10-18)26(30,31)32/h4-11,16-17H,12-15,33H2,1-3H3,(H,34,35)/t17-,23?,24?/m1/s1
InChIKeyGLAACCVUOGYBHP-ZPSAWSNLSA-N
MW516.53 g/mol
LogP6.00
Rot. Bonds8

About N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide

N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide (PubChem CID 59997404) has the molecular formula C26H30F6N2O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
PubChem CID59997404
Molecular FormulaC26H30F6N2O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC NameN-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1(N)CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C26H30F6N2O2/c1-16(2)22(35)34-14-24(33)12-23(13-24,19-7-5-4-6-8-19)15-36-17(3)18-9-20(25(27,28)29)11-21(10-18)26(30,31)32/h4-11,16-17H,12-15,33H2,1-3H3,(H,34,35)/t17-,23?,24?/m1/s1
InChIKeyGLAACCVUOGYBHP-ZPSAWSNLSA-N
XLogP6.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-8-one
CID 20774481
N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(ethylamino)-3-phenylcyclobutyl]methyl]formamide
CID 142807982
methyl 1-[(2-aminoacetyl)amino]-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylate
CID 58238861
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 20774493
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide
CID 89058370
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine
CID 162579019
tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate
CID 158022354

Frequently Asked Questions

What is the IUPAC name of N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide (CID 59997404) is N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCC1(N)CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide?
The InChIKey is GLAACCVUOGYBHP-ZPSAWSNLSA-N. The full InChI is InChI=1S/C26H30F6N2O2/c1-16(2)22(35)34-14-24(33)12-23(13-24,19-7-5-4-6-8-19)15-36-17(3)18-9-20(25(27,28)29)11-21(10-18)26(30,31)32/h4-11,16-17H,12-15,33H2,1-3H3,(H,34,35)/t17-,23?,24?/m1/s1.
What are the key properties of N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide?
N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide has a molecular weight of 516.53 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 59997404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).