[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate

C20H19F7N4O2 — CID 87518376

IUPAC[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
SMILESO=C(NCC1CCCCC1)Oc1cnc(Nc2cccc(C(F)(F)F)c2F)nc1C(F)(F)F
InChIInChI=1S/C20H19F7N4O2/c21-15-12(19(22,23)24)7-4-8-13(15)30-17-28-10-14(16(31-17)20(25,26)27)33-18(32)29-9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H,29,32)(H,28,30,31)
InChIKeyZFCQSBCJINVMQK-UHFFFAOYSA-N
MW480.38 g/mol
LogP6.07
Rot. Bonds5

About [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate

[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate (PubChem CID 87518376) has the molecular formula C20H19F7N4O2 and a molecular weight of 480.38 g/mol. Its IUPAC name is [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate.

Molecular Properties

Compound Name[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
PubChem CID87518376
Molecular FormulaC20H19F7N4O2
Molecular Weight480.38 g/mol
Exact Mass480.14
IUPAC Name[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
SMILESO=C(NCC1CCCCC1)Oc1cnc(Nc2cccc(C(F)(F)F)c2F)nc1C(F)(F)F
InChIInChI=1S/C20H19F7N4O2/c21-15-12(19(22,23)24)7-4-8-13(15)30-17-28-10-14(16(31-17)20(25,26)27)33-18(32)29-9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H,29,32)(H,28,30,31)
InChIKeyZFCQSBCJINVMQK-UHFFFAOYSA-N
XLogP6.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68619663
[2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68620082
[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate
CID 68621550
[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate
CID 68621660
[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619661
[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619483
2-(2-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59191127
2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10071498
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719747
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10253142

Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The IUPAC name of [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate (CID 87518376) is [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate.
What is the SMILES notation for [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The canonical SMILES for [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate is O=C(NCC1CCCCC1)Oc1cnc(Nc2cccc(C(F)(F)F)c2F)nc1C(F)(F)F.
What is the InChIKey of [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The InChIKey is ZFCQSBCJINVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F7N4O2/c21-15-12(19(22,23)24)7-4-8-13(15)30-17-28-10-14(16(31-17)20(25,26)27)33-18(32)29-9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H,29,32)(H,28,30,31).
What are the key properties of [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate has a molecular weight of 480.38 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 87518376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).