N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide

C23H22ClF4N3O2 — CID 118039102

IUPACN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC1=C(c2c(Cl)ccc(CNC(=O)C(C)C)c2F)NC(=O)NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF4N3O2/c1-11(2)21(32)29-10-14-6-9-16(24)17(18(14)25)20-12(3)19(30-22(33)31-20)13-4-7-15(8-5-13)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,29,32)(H2,30,31,33)
InChIKeySRPBHZNHLIWHLW-UHFFFAOYSA-N
MW483.89 g/mol
LogP5.56
Rot. Bonds5

About N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 118039102) has the molecular formula C23H22ClF4N3O2 and a molecular weight of 483.89 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID118039102
Molecular FormulaC23H22ClF4N3O2
Molecular Weight483.89 g/mol
Exact Mass483.13
IUPAC NameN-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC1=C(c2c(Cl)ccc(CNC(=O)C(C)C)c2F)NC(=O)NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF4N3O2/c1-11(2)21(32)29-10-14-6-9-16(24)17(18(14)25)20-12(3)19(30-22(33)31-20)13-4-7-15(8-5-13)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,29,32)(H2,30,31,33)
InChIKeySRPBHZNHLIWHLW-UHFFFAOYSA-N
XLogP5.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.89
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

US10710967, Example 21
CID 155883246
US10710967, Example 37
CID 155883261
US10710967, Example 223
CID 155883440
US20230312528, Example 17A
CID 162520837
US11802122, Example 17A
CID 162520874
US10710967, Example 5
CID 155883232
US10710967, Example 10
CID 155883237
US10710967, Example 14
CID 155883241
US10710967, Example 25
CID 155883250
US10710967, Example 29
CID 155883254
US10710967, Example 31
CID 155883256
US10710967, Example 41
CID 155883265

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide (CID 118039102) is N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide is CC1=C(c2c(Cl)ccc(CNC(=O)C(C)C)c2F)NC(=O)NC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is SRPBHZNHLIWHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N3O2/c1-11(2)21(32)29-10-14-6-9-16(24)17(18(14)25)20-12(3)19(30-22(33)31-20)13-4-7-15(8-5-13)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,29,32)(H2,30,31,33).
What are the key properties of N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 483.89 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[5-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 118039102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).