1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone

C30H38Cl2FN5O3 — CID 159228364

IUPAC1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@H]4CCOC[C@H]4F)CC3)n2)CC1
InChIInChI=1S/C30H38Cl2FN5O3/c1-18-27(16-20-3-4-23(31)24(32)15-20)35-29(21-5-10-37(11-6-21)19(2)39)36-28(18)30(40)38-12-7-22(8-13-38)34-26-9-14-41-17-25(26)33/h3-4,15,21-22,25-26,34H,5-14,16-17H2,1-2H3/t25-,26+/m1/s1
InChIKeyKSOPAPLANZKDGN-FTJBHMTQSA-N
MW606.57 g/mol
LogP4.73
Rot. Bonds6

About 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone

1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 159228364) has the molecular formula C30H38Cl2FN5O3 and a molecular weight of 606.57 g/mol. Its IUPAC name is 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID159228364
Molecular FormulaC30H38Cl2FN5O3
Molecular Weight606.57 g/mol
Exact Mass605.23
IUPAC Name1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@H]4CCOC[C@H]4F)CC3)n2)CC1
InChIInChI=1S/C30H38Cl2FN5O3/c1-18-27(16-20-3-4-23(31)24(32)15-20)35-29(21-5-10-37(11-6-21)19(2)39)36-28(18)30(40)38-12-7-22(8-13-38)34-26-9-14-41-17-25(26)33/h3-4,15,21-22,25-26,34H,5-14,16-17H2,1-2H3/t25-,26+/m1/s1
InChIKeyKSOPAPLANZKDGN-FTJBHMTQSA-N
XLogP4.73
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

[(3S,4S)-3-(3-chloro-4-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200263
[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200271
[(3S,4S)-3-(4-chloro-3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200314
[(3R,4R)-3-(4-chloro-3-fluorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200317
2-(4-amino-4-methyl-1-piperidinyl)-5-(2,3-dichlorophenyl)-6-methyl-4-Pyrimidinecarboxamide
CID 155089347
(5P)-6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-pyrimidine-4-carboxamide
CID 155089349
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 155089575
[(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200268
[(3S,4S)-3-(4-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200286
[(3S,4S)-3-(3-chlorophenyl)-1-propan-2-ylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200312
(3,4-Dichlorophenyl)-[4-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 177654625
(3,4-Dichlorophenyl)-[4-[4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 177656582

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone (CID 159228364) is 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(Cc3ccc(Cl)c(Cl)c3)c(C)c(C(=O)N3CCC(N[C@H]4CCOC[C@H]4F)CC3)n2)CC1.
What is the InChIKey of 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is KSOPAPLANZKDGN-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H38Cl2FN5O3/c1-18-27(16-20-3-4-23(31)24(32)15-20)35-29(21-5-10-37(11-6-21)19(2)39)36-28(18)30(40)38-12-7-22(8-13-38)34-26-9-14-41-17-25(26)33/h3-4,15,21-22,25-26,34H,5-14,16-17H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone?
1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 606.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3,4-dichlorophenyl)methyl]-6-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidine-1-carbonyl]-5-methylpyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159228364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).