trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide

C23H28F6N2O2 — CID 153188088

IUPACtrans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)C1C[C@@H](NC2C3COCC32)C[C@H]1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H28F6N2O2/c1-11(2)16-6-15(31-20-18-9-33-10-19(18)20)7-17(16)21(32)30-8-12-3-13(22(24,25)26)5-14(4-12)23(27,28)29/h3-5,11,15-20,31H,6-10H2,1-2H3,(H,30,32)/t15-,16?,17-,18?,19?,20?/m1/s1
InChIKeyWHMBNYAMPCQGQG-APYMGIEDSA-N
MW478.48 g/mol
LogP4.63
Rot. Bonds6

About trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide

trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 153188088) has the molecular formula C23H28F6N2O2 and a molecular weight of 478.48 g/mol. Its IUPAC name is trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide
PubChem CID153188088
Molecular FormulaC23H28F6N2O2
Molecular Weight478.48 g/mol
Exact Mass478.21
IUPAC Nametrans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)C1C[C@@H](NC2C3COCC32)C[C@H]1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H28F6N2O2/c1-11(2)16-6-15(31-20-18-9-33-10-19(18)20)7-17(16)21(32)30-8-12-3-13(22(24,25)26)5-14(4-12)23(27,28)29/h3-5,11,15-20,31H,6-10H2,1-2H3,(H,30,32)/t15-,16?,17-,18?,19?,20?/m1/s1
InChIKeyWHMBNYAMPCQGQG-APYMGIEDSA-N
XLogP4.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide
CID 142892385
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 142976792
acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane
CID 142976775
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10052388
(1R)-2-(2-hydroxypropan-2-yl)-4-(oxan-4-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 142976719
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane
CID 143080625
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(4-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10028696
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane
CID 142892509
(1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide
CID 162599182
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(2R,4R)-2-methyloxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 165366480

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide (CID 153188088) is trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide is CC(C)C1C[C@@H](NC2C3COCC32)C[C@H]1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is WHMBNYAMPCQGQG-APYMGIEDSA-N. The full InChI is InChI=1S/C23H28F6N2O2/c1-11(2)16-6-15(31-20-18-9-33-10-19(18)20)7-17(16)21(32)30-8-12-3-13(22(24,25)26)5-14(4-12)23(27,28)29/h3-5,11,15-20,31H,6-10H2,1-2H3,(H,30,32)/t15-,16?,17-,18?,19?,20?/m1/s1.
What are the key properties of trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide?
trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 153188088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).