[3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride

C29H34BrClF3N3O4 — CID 44523973

IUPAC[3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride
SMILESCc1nc(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(OC(=O)N(CCNC(C)C)C(C)C)c1Br.Cl
InChIInChI=1S/C29H33BrF3N3O4.ClH/c1-17(2)34-15-16-36(18(3)4)28(37)39-27-25(19(5)35-20(6)26(27)30)21-7-9-22(10-8-21)38-23-11-13-24(14-12-23)40-29(31,32)33;/h7-14,17-18,34H,15-16H2,1-6H3;1H
InChIKeyKFDHZALEKCGHDW-UHFFFAOYSA-N
MW660.96 g/mol
LogP8.45
Rot. Bonds10

About [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride

[3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride (PubChem CID 44523973) has the molecular formula C29H34BrClF3N3O4 and a molecular weight of 660.96 g/mol. Its IUPAC name is [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride
PubChem CID44523973
Molecular FormulaC29H34BrClF3N3O4
Molecular Weight660.96 g/mol
Exact Mass659.14
IUPAC Name[3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride
SMILESCc1nc(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(OC(=O)N(CCNC(C)C)C(C)C)c1Br.Cl
InChIInChI=1S/C29H33BrF3N3O4.ClH/c1-17(2)34-15-16-36(18(3)4)28(37)39-27-25(19(5)35-20(6)26(27)30)21-7-9-22(10-8-21)38-23-11-13-24(14-12-23)40-29(31,32)33;/h7-14,17-18,34H,15-16H2,1-6H3;1H
InChIKeyKFDHZALEKCGHDW-UHFFFAOYSA-N
XLogP8.45
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.96
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 70875729
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
CID 126483182
3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 161211993
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
CID 126497873
N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528832
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate
CID 126483299
3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 119207584
N-(2-hydroxyethyl)-N-propan-2-yl-4-(trifluoromethoxy)benzamide
CID 43573749
2,5-dimethyl-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 129299580
N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 150888389
methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide
CID 166633388
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride?
The IUPAC name of [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride (CID 44523973) is [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride.
What is the SMILES notation for [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride?
The canonical SMILES for [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride is Cc1nc(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(OC(=O)N(CCNC(C)C)C(C)C)c1Br.Cl.
What is the InChIKey of [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride?
The InChIKey is KFDHZALEKCGHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrF3N3O4.ClH/c1-17(2)34-15-16-36(18(3)4)28(37)39-27-25(19(5)35-20(6)26(27)30)21-7-9-22(10-8-21)38-23-11-13-24(14-12-23)40-29(31,32)33;/h7-14,17-18,34H,15-16H2,1-6H3;1H.
What are the key properties of [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride?
[3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride has a molecular weight of 660.96 g/mol, XLogP of 8.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4-pyridinyl] N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]carbamate;hydrochloride is sourced from PubChem (CID 44523973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).