[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid

C25H30F6N2O3 — CID 87786993

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid
SMILESCCCN(CCC)c1ccc(OC)cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C25H30F6N2O3/c1-5-9-32(10-6-2)22-8-7-20(36-4)14-21(22)16(3)33(23(34)35)15-17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h7-8,11-14,16H,5-6,9-10,15H2,1-4H3,(H,34,35)
InChIKeyZINSYONTNUXCOI-UHFFFAOYSA-N
MW520.51 g/mol
LogP7.60
Rot. Bonds10

About [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid

[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid (PubChem CID 87786993) has the molecular formula C25H30F6N2O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid
PubChem CID87786993
Molecular FormulaC25H30F6N2O3
Molecular Weight520.51 g/mol
Exact Mass520.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid
SMILESCCCN(CCC)c1ccc(OC)cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C25H30F6N2O3/c1-5-9-32(10-6-2)22-8-7-20(36-4)14-21(22)16(3)33(23(34)35)15-17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h7-8,11-14,16H,5-6,9-10,15H2,1-4H3,(H,34,35)
InChIKeyZINSYONTNUXCOI-UHFFFAOYSA-N
XLogP7.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[butyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]ethyl-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 87787010
[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-formyl-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87540724
[1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate
CID 152565496
[3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87540857
ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate
CID 87263161
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(1-hydroxypropan-2-yl)-4-methoxy-6-oxo-1H-pyridine-2-carboxamide
CID 118084207
4-methoxy-N-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 154621258
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 87308933
4-(2,4-dimethoxy-N-propylanilino)butanoic acid
CID 100521291
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate
CID 10347366
N-(2,5-dimethoxyphenyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 51171449
3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55472464

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid (CID 87786993) is [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid is CCCN(CCC)c1ccc(OC)cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid?
The InChIKey is ZINSYONTNUXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6N2O3/c1-5-9-32(10-6-2)22-8-7-20(36-4)14-21(22)16(3)33(23(34)35)15-17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h7-8,11-14,16H,5-6,9-10,15H2,1-4H3,(H,34,35).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid?
[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid has a molecular weight of 520.51 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-(dipropylamino)-5-methoxyphenyl]ethyl]carbamic acid is sourced from PubChem (CID 87786993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).