[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate

C19H19ClF4N4O2 — CID 68619663

IUPAC[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
SMILESO=C(NCC1CCCCC1)Oc1cnc(Nc2ccc(F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C19H19ClF4N4O2/c20-13-8-12(21)6-7-14(13)27-17-25-10-15(16(28-17)19(22,23)24)30-18(29)26-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,26,29)(H,25,27,28)
InChIKeyQHPIWTNBVCKWOG-UHFFFAOYSA-N
MW446.83 g/mol
LogP5.70
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate

[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate (PubChem CID 68619663) has the molecular formula C19H19ClF4N4O2 and a molecular weight of 446.83 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
PubChem CID68619663
Molecular FormulaC19H19ClF4N4O2
Molecular Weight446.83 g/mol
Exact Mass446.11
IUPAC Name[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
SMILESO=C(NCC1CCCCC1)Oc1cnc(Nc2ccc(F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C19H19ClF4N4O2/c20-13-8-12(21)6-7-14(13)27-17-25-10-15(16(28-17)19(22,23)24)30-18(29)26-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,26,29)(H,25,27,28)
InChIKeyQHPIWTNBVCKWOG-UHFFFAOYSA-N
XLogP5.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.83
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 87518376
[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619661
[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-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619483
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
2-(2-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59191127
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10253142
2-chloro-N-(cyclopentylmethyl)-4-fluoroaniline
CID 61343734
6-(2-chloro-4-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 59843539

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate (CID 68619663) is [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate is O=C(NCC1CCCCC1)Oc1cnc(Nc2ccc(F)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The InChIKey is QHPIWTNBVCKWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N4O2/c20-13-8-12(21)6-7-14(13)27-17-25-10-15(16(28-17)19(22,23)24)30-18(29)26-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,26,29)(H,25,27,28).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate has a molecular weight of 446.83 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 68619663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).