(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane

C24H32F6N6O2 — CID 142892509

IUPAC(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane
SMILESCCC.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC(NC2CCOCC2n2cnnn2)C1
InChIInChI=1S/C21H24F6N6O2.C3H8/c22-20(23,24)14-5-12(6-15(8-14)21(25,26)27)9-28-19(34)13-1-2-16(7-13)30-17-3-4-35-10-18(17)33-11-29-31-32-33;1-3-2/h5-6,8,11,13,16-18,30H,1-4,7,9-10H2,(H,28,34);3H2,1-2H3/t13-,16?,17?,18?;/m0./s1
InChIKeyWLZNUCIBFVQVDR-MCENYGSASA-N
MW550.55 g/mol
LogP4.53
Rot. Bonds6

About (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane

(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane (PubChem CID 142892509) has the molecular formula C24H32F6N6O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane.

Molecular Properties

Compound Name(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane
PubChem CID142892509
Molecular FormulaC24H32F6N6O2
Molecular Weight550.55 g/mol
Exact Mass550.25
IUPAC Name(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane
SMILESCCC.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC(NC2CCOCC2n2cnnn2)C1
InChIInChI=1S/C21H24F6N6O2.C3H8/c22-20(23,24)14-5-12(6-15(8-14)21(25,26)27)9-28-19(34)13-1-2-16(7-13)30-17-3-4-35-10-18(17)33-11-29-31-32-33;1-3-2/h5-6,8,11,13,16-18,30H,1-4,7,9-10H2,(H,28,34);3H2,1-2H3/t13-,16?,17?,18?;/m0./s1
InChIKeyWLZNUCIBFVQVDR-MCENYGSASA-N
XLogP4.53
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide
CID 10099006
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
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 59734993
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;propane
CID 143163893
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
CID 59735087
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10052388
[(1S)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 142976977
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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane?
The IUPAC name of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane (CID 142892509) is (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane.
What is the SMILES notation for (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane?
The canonical SMILES for (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane is CCC.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC(NC2CCOCC2n2cnnn2)C1.
What is the InChIKey of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane?
The InChIKey is WLZNUCIBFVQVDR-MCENYGSASA-N. The full InChI is InChI=1S/C21H24F6N6O2.C3H8/c22-20(23,24)14-5-12(6-15(8-14)21(25,26)27)9-28-19(34)13-1-2-16(7-13)30-17-3-4-35-10-18(17)33-11-29-31-32-33;1-3-2/h5-6,8,11,13,16-18,30H,1-4,7,9-10H2,(H,28,34);3H2,1-2H3/t13-,16?,17?,18?;/m0./s1.
What are the key properties of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane?
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane has a molecular weight of 550.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane is sourced from PubChem (CID 142892509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).