N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine

C22H21ClF2N4 — CID 24937477

IUPACN-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine
SMILESCc1c(NC2CCN(c3ncccn3)CC2)ccc(-c2ccc(F)cc2F)c1Cl
InChIInChI=1S/C22H21ClF2N4/c1-14-20(6-5-18(21(14)23)17-4-3-15(24)13-19(17)25)28-16-7-11-29(12-8-16)22-26-9-2-10-27-22/h2-6,9-10,13,16,28H,7-8,11-12H2,1H3
InChIKeyXSVOXFBVPNHMDK-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.46
Rot. Bonds4

About N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine

N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine (PubChem CID 24937477) has the molecular formula C22H21ClF2N4 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine
PubChem CID24937477
Molecular FormulaC22H21ClF2N4
Molecular Weight414.89 g/mol
Exact Mass414.14
IUPAC NameN-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine
SMILESCc1c(NC2CCN(c3ncccn3)CC2)ccc(-c2ccc(F)cc2F)c1Cl
InChIInChI=1S/C22H21ClF2N4/c1-14-20(6-5-18(21(14)23)17-4-3-15(24)13-19(17)25)28-16-7-11-29(12-8-16)22-26-9-2-10-27-22/h2-6,9-10,13,16,28H,7-8,11-12H2,1H3
InChIKeyXSVOXFBVPNHMDK-UHFFFAOYSA-N
XLogP5.46
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 44453784
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CID 11537683
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CID 3233369
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CID 488801
CID 488801
CID 9847304
CID 9847304
CID 11293409
CID 11293409
CID 21080665
CID 21080665
CID 25050248
CID 25050248
CID 57396941
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CID 66576708
CID 66576708
CID 66576789
CID 66576789

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine?
The IUPAC name of N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine (CID 24937477) is N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine is Cc1c(NC2CCN(c3ncccn3)CC2)ccc(-c2ccc(F)cc2F)c1Cl.
What is the InChIKey of N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine?
The InChIKey is XSVOXFBVPNHMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4/c1-14-20(6-5-18(21(14)23)17-4-3-15(24)13-19(17)25)28-16-7-11-29(12-8-16)22-26-9-2-10-27-22/h2-6,9-10,13,16,28H,7-8,11-12H2,1H3.
What are the key properties of N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine?
N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine has a molecular weight of 414.89 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2,4-difluorophenyl)-2-methylphenyl]-1-pyrimidin-2-ylpiperidin-4-amine is sourced from PubChem (CID 24937477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).