trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide

C25H32F6N2O2 — CID 142892385

IUPACtrans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide
SMILESCCCC1C[C@@H](NC2CC3CCC(C2)O3)C[C@H]1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H32F6N2O2/c1-2-3-15-8-18(33-19-10-20-4-5-21(11-19)35-20)12-22(15)23(34)32-13-14-6-16(24(26,27)28)9-17(7-14)25(29,30)31/h6-7,9,15,18-22,33H,2-5,8,10-13H2,1H3,(H,32,34)/t15?,18-,19?,20?,21?,22-/m1/s1
InChIKeyCYJIIGUZZXUQSL-WEGMUXGWSA-N
MW506.53 g/mol
LogP5.83
Rot. Bonds7

About trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide

trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide (PubChem CID 142892385) has the molecular formula C25H32F6N2O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide
PubChem CID142892385
Molecular FormulaC25H32F6N2O2
Molecular Weight506.53 g/mol
Exact Mass506.24
IUPAC Nametrans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide
SMILESCCCC1C[C@@H](NC2CC3CCC(C2)O3)C[C@H]1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H32F6N2O2/c1-2-3-15-8-18(33-19-10-20-4-5-21(11-19)35-20)12-22(15)23(34)32-13-14-6-16(24(26,27)28)9-17(7-14)25(29,30)31/h6-7,9,15,18-22,33H,2-5,8,10-13H2,1H3,(H,32,34)/t15?,18-,19?,20?,21?,22-/m1/s1
InChIKeyCYJIIGUZZXUQSL-WEGMUXGWSA-N
XLogP5.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.83
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-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide
CID 153188088
acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane
CID 142976775
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 142976792
acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane
CID 143080625
(1R)-2-(2-hydroxypropan-2-yl)-4-(oxan-4-ylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 142976719
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 58654164
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylidenecyclopentane-1-carboxamide
CID 59888732
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane
CID 142892509
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
CID 58654191
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide?
The IUPAC name of 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) is trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide is CCCC1C[C@@H](NC2CC3CCC(C2)O3)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-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide?
The InChIKey is CYJIIGUZZXUQSL-WEGMUXGWSA-N. The full InChI is InChI=1S/C25H32F6N2O2/c1-2-3-15-8-18(33-19-10-20-4-5-21(11-19)35-20)12-22(15)23(34)32-13-14-6-16(24(26,27)28)9-17(7-14)25(29,30)31/h6-7,9,15,18-22,33H,2-5,8,10-13H2,1H3,(H,32,34)/t15?,18-,19?,20?,21?,22-/m1/s1.
What are the key properties of trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide?
trans-(1R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 5.83, 7 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-(8-oxabicyclo[3.2.1]octan-3-ylamino)-2-propylcyclopentane-1-carboxamide is sourced from PubChem (CID 142892385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).