4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine

C14H16F3N5 — CID 31125821

IUPAC4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCn1cc(-c2ccnc(N3CCC[C@H](C(F)(F)F)C3)n2)cn1
InChIInChI=1S/C14H16F3N5/c1-21-8-10(7-19-21)12-4-5-18-13(20-12)22-6-2-3-11(9-22)14(15,16)17/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyCDHQLMCNIZSMNX-NSHDSACASA-N
MW311.31 g/mol
LogP2.66
Rot. Bonds2

About 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine

4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine (PubChem CID 31125821) has the molecular formula C14H16F3N5 and a molecular weight of 311.31 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine
PubChem CID31125821
Molecular FormulaC14H16F3N5
Molecular Weight311.31 g/mol
Exact Mass311.14
IUPAC Name4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCn1cc(-c2ccnc(N3CCC[C@H](C(F)(F)F)C3)n2)cn1
InChIInChI=1S/C14H16F3N5/c1-21-8-10(7-19-21)12-4-5-18-13(20-12)22-6-2-3-11(9-22)14(15,16)17/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyCDHQLMCNIZSMNX-NSHDSACASA-N
XLogP2.66
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 126817206
[1-[4-(1-ethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl]methanamine
CID 103278754
3-[1-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]phenol
CID 31192925
5-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 172880679
[4-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]methanamine
CID 83188783
4-(4-methylphenyl)-2-piperidin-1-ylpyrimidine
CID 51371027
2-[(3S)-3-fluoropiperidin-1-yl]-4-methylpyrimidine
CID 129349446
N-[[3-fluoro-2-[3-(trifluoromethyl)piperidin-1-yl]-4-pyridinyl]methyl]ethanamine
CID 105390053
[1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]methanamine
CID 103278804
1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-3-carboxamide
CID 162637727
[1-[4-(1-ethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine
CID 103278998
6-[3-(trifluoromethyl)piperidin-1-yl]pyridine-2,3-diamine
CID 79825633

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine (CID 31125821) is 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine is Cn1cc(-c2ccnc(N3CCC[C@H](C(F)(F)F)C3)n2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The InChIKey is CDHQLMCNIZSMNX-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3N5/c1-21-8-10(7-19-21)12-4-5-18-13(20-12)22-6-2-3-11(9-22)14(15,16)17/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1.
What are the key properties of 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine has a molecular weight of 311.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 31125821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).