N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide

C15H21F3N4O — CID 95193158

IUPACN-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide
SMILESO=C(NCC[C@@H]1CCCN(CCC(F)(F)F)C1)c1ccncn1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)5-9-22-8-1-2-12(10-22)3-7-20-14(23)13-4-6-19-11-21-13/h4,6,11-12H,1-3,5,7-10H2,(H,20,23)/t12-/m0/s1
InChIKeyBXDNDGBUGPRDDV-LBPRGKRZSA-N
MW330.35 g/mol
LogP2.26
Rot. Bonds6

About N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide

N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide (PubChem CID 95193158) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide
PubChem CID95193158
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC NameN-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide
SMILESO=C(NCC[C@@H]1CCCN(CCC(F)(F)F)C1)c1ccncn1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)5-9-22-8-1-2-12(10-22)3-7-20-14(23)13-4-6-19-11-21-13/h4,6,11-12H,1-3,5,7-10H2,(H,20,23)/t12-/m0/s1
InChIKeyBXDNDGBUGPRDDV-LBPRGKRZSA-N
XLogP2.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide
CID 95193160
3-[[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]pyrazin-2-amine
CID 125025118
N-(3-morpholin-4-ylpropyl)pyrimidine-4-carboxamide
CID 141309481
N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
CID 45228946
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-4,4,4-trifluorobutanamide
CID 124758221
formic acid;N-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]furan-3-carboxamide
CID 154912021
N-propylpyrimidine-4-carboxamide
CID 89156251
N-[2-[(3S)-1-methylpiperidin-3-yl]ethyl]isoquinoline-3-carboxamide
CID 95194154
3-methyl-N-[2-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl]pyridine-4-carboxamide
CID 95229690
1-cyclopentyl-3-[2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]ethyl]urea
CID 56754673
1-cyclopentyl-3-[2-[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]ethyl]urea
CID 95218100
6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane
CID 110115259

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide (CID 95193158) is N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide is O=C(NCC[C@@H]1CCCN(CCC(F)(F)F)C1)c1ccncn1.
What is the InChIKey of N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is BXDNDGBUGPRDDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F3N4O/c16-15(17,18)5-9-22-8-1-2-12(10-22)3-7-20-14(23)13-4-6-19-11-21-13/h4,6,11-12H,1-3,5,7-10H2,(H,20,23)/t12-/m0/s1.
What are the key properties of N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide?
N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 95193158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).