1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

C21H20ClF6N3O — CID 157479282

IUPAC1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H20ClF6N3O/c22-17-11-18(30-19(29-17)21(26,27)28)31-10-2-4-14(12-31)16(32)5-1-3-13-6-8-15(9-7-13)20(23,24)25/h6-9,11,14H,1-5,10,12H2/t14-/m1/s1
InChIKeyBVYVIRRRSQBDAM-CQSZACIVSA-N
MW479.85 g/mol
LogP5.98
Rot. Bonds6

About 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 157479282) has the molecular formula C21H20ClF6N3O and a molecular weight of 479.85 g/mol. Its IUPAC name is 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID157479282
Molecular FormulaC21H20ClF6N3O
Molecular Weight479.85 g/mol
Exact Mass479.12
IUPAC Name1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H20ClF6N3O/c22-17-11-18(30-19(29-17)21(26,27)28)31-10-2-4-14(12-31)16(32)5-1-3-13-6-8-15(9-7-13)20(23,24)25/h6-9,11,14H,1-5,10,12H2/t14-/m1/s1
InChIKeyBVYVIRRRSQBDAM-CQSZACIVSA-N
XLogP5.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-Amino-6-chloropyrimidin-4-yl)amino]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 58119253
N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504577
cis 1-[6-Chloro-2-(methylamino)-4-pyrimidinyl]-N-(phenylmethyl)-6-(trifluoromethyl)-3-piperidinecarboxamide
CID 86659195
(3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 87227376
(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
CID 145433479
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
CID 146218497
(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 146233508
(3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 146233607
(3R)-1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 146233610
(3R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 146233613
1-[(3R)-1-[6-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
CID 148176213
N-[2-[[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 148225173

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (CID 157479282) is 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is O=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is BVYVIRRRSQBDAM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20ClF6N3O/c22-17-11-18(30-19(29-17)21(26,27)28)31-10-2-4-14(12-31)16(32)5-1-3-13-6-8-15(9-7-13)20(23,24)25/h6-9,11,14H,1-5,10,12H2/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 479.85 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 157479282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).