4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide

C30H30FN5O — CID 93138303

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide
SMILESCc1cccc(-c2ncc(C(=O)N[C@@H](C)c3ccccc3)c(N3CCN(c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C30H30FN5O/c1-21-9-8-12-24(19-21)28-32-20-25(30(37)33-22(2)23-10-4-3-5-11-23)29(34-28)36-17-15-35(16-18-36)27-14-7-6-13-26(27)31/h3-14,19-20,22H,15-18H2,1-2H3,(H,33,37)/t22-/m0/s1
InChIKeyGFMYNOFZYDZWPQ-QFIPXVFZSA-N
MW495.60 g/mol
LogP5.41
Rot. Bonds6

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide

4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide (PubChem CID 93138303) has the molecular formula C30H30FN5O and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide
PubChem CID93138303
Molecular FormulaC30H30FN5O
Molecular Weight495.60 g/mol
Exact Mass495.24
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide
SMILESCc1cccc(-c2ncc(C(=O)N[C@@H](C)c3ccccc3)c(N3CCN(c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C30H30FN5O/c1-21-9-8-12-24(19-21)28-32-20-25(30(37)33-22(2)23-10-4-3-5-11-23)29(34-28)36-17-15-35(16-18-36)27-14-7-6-13-26(27)31/h3-14,19-20,22H,15-18H2,1-2H3,(H,33,37)/t22-/m0/s1
InChIKeyGFMYNOFZYDZWPQ-QFIPXVFZSA-N
XLogP5.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 42670920
2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 42671005
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 42671328
2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669959
2-(4-methylphenyl)-4-(2-methylpiperidin-1-yl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 42670331
2-(3-methylphenyl)-4-piperidin-1-yl-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide
CID 42670750
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42831441
[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670917
2-fluoro-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101311
2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid
CID 81369000
2-fluoro-4-methyl-N-(1-phenylethyl)benzamide
CID 79770350
1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 42670767

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide (CID 93138303) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide is Cc1cccc(-c2ncc(C(=O)N[C@@H](C)c3ccccc3)c(N3CCN(c4ccccc4F)CC3)n2)c1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide?
The InChIKey is GFMYNOFZYDZWPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30FN5O/c1-21-9-8-12-24(19-21)28-32-20-25(30(37)33-22(2)23-10-4-3-5-11-23)29(34-28)36-17-15-35(16-18-36)27-14-7-6-13-26(27)31/h3-14,19-20,22H,15-18H2,1-2H3,(H,33,37)/t22-/m0/s1.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide?
4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 93138303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).