[4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid

C22H18ClF3N2O2 — CID 67163453

IUPAC[4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid
SMILESCc1ccc(-c2cccc(CN(C(=O)O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c(C)n1
InChIInChI=1S/C22H18ClF3N2O2/c1-13-6-8-18(14(2)27-13)16-5-3-4-15(10-16)12-28(21(29)30)17-7-9-20(23)19(11-17)22(24,25)26/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyBNULMMIJFGJCQP-UHFFFAOYSA-N
MW434.85 g/mol
LogP6.72
Rot. Bonds4

About [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid

[4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid (PubChem CID 67163453) has the molecular formula C22H18ClF3N2O2 and a molecular weight of 434.85 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid
PubChem CID67163453
Molecular FormulaC22H18ClF3N2O2
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid
SMILESCc1ccc(-c2cccc(CN(C(=O)O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c(C)n1
InChIInChI=1S/C22H18ClF3N2O2/c1-13-6-8-18(14(2)27-13)16-5-3-4-15(10-16)12-28(21(29)30)17-7-9-20(23)19(11-17)22(24,25)26/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyBNULMMIJFGJCQP-UHFFFAOYSA-N
XLogP6.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide
CID 3130598
1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea
CID 154236821
N-[4-chloro-3-(trifluoromethyl)phenyl]-N-phenylmethoxybenzamide
CID 142711619
1-benzyl-1-(3,4-dichlorophenyl)-3,3-dimethylurea
CID 53440487
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100640385
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193920
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 155402351
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227466
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-propylbutanamide
CID 132696183

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid (CID 67163453) is [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid is Cc1ccc(-c2cccc(CN(C(=O)O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c(C)n1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid?
The InChIKey is BNULMMIJFGJCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2/c1-13-6-8-18(14(2)27-13)16-5-3-4-15(10-16)12-28(21(29)30)17-7-9-20(23)19(11-17)22(24,25)26/h3-11H,12H2,1-2H3,(H,29,30).
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid?
[4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid has a molecular weight of 434.85 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 67163453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).