(4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate

C18H22F3N7O4 — CID 118638885

IUPAC(4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate
SMILESNC(=O)c1cn(CC(F)CCn2ccc(NC(=O)OC3CCC(F)(F)CC3)nc2=O)nn1
InChIInChI=1S/C18H22F3N7O4/c19-11(9-28-10-13(15(22)29)25-26-28)3-7-27-8-4-14(23-16(27)30)24-17(31)32-12-1-5-18(20,21)6-2-12/h4,8,10-12H,1-3,5-7,9H2,(H2,22,29)(H,23,24,30,31)
InChIKeyBACGHWXVZVEDKJ-UHFFFAOYSA-N
MW457.41 g/mol
LogP1.49
Rot. Bonds8

About (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate

(4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 118638885) has the molecular formula C18H22F3N7O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID118638885
Molecular FormulaC18H22F3N7O4
Molecular Weight457.41 g/mol
Exact Mass457.17
IUPAC Name(4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate
SMILESNC(=O)c1cn(CC(F)CCn2ccc(NC(=O)OC3CCC(F)(F)CC3)nc2=O)nn1
InChIInChI=1S/C18H22F3N7O4/c19-11(9-28-10-13(15(22)29)25-26-28)3-7-27-8-4-14(23-16(27)30)24-17(31)32-12-1-5-18(20,21)6-2-12/h4,8,10-12H,1-3,5-7,9H2,(H2,22,29)(H,23,24,30,31)
InChIKeyBACGHWXVZVEDKJ-UHFFFAOYSA-N
XLogP1.49
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate (CID 118638885) is (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate is NC(=O)c1cn(CC(F)CCn2ccc(NC(=O)OC3CCC(F)(F)CC3)nc2=O)nn1.
What is the InChIKey of (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is BACGHWXVZVEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O4/c19-11(9-28-10-13(15(22)29)25-26-28)3-7-27-8-4-14(23-16(27)30)24-17(31)32-12-1-5-18(20,21)6-2-12/h4,8,10-12H,1-3,5-7,9H2,(H2,22,29)(H,23,24,30,31).
What are the key properties of (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate?
(4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 457.41 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) N-[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 118638885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).