1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine

C30H36ClF4N7 — CID 142990834

IUPAC1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine
SMILESCCN(CC)C1CCCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)CC1
InChIInChI=1S/C30H36ClF4N7/c1-3-39(4-2)22-7-6-13-42(14-11-22)29-37-26(21-9-10-25(32)24(31)19-21)20-27(38-29)40-15-17-41(18-16-40)28-23(30(33,34)35)8-5-12-36-28/h5,8-10,12,19-20,22H,3-4,6-7,11,13-18H2,1-2H3
InChIKeyAZEKBGVBNIUBIX-UHFFFAOYSA-N
MW606.11 g/mol
LogP6.38
Rot. Bonds7

About 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine

1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine (PubChem CID 142990834) has the molecular formula C30H36ClF4N7 and a molecular weight of 606.11 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine
PubChem CID142990834
Molecular FormulaC30H36ClF4N7
Molecular Weight606.11 g/mol
Exact Mass605.27
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine
SMILESCCN(CC)C1CCCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)CC1
InChIInChI=1S/C30H36ClF4N7/c1-3-39(4-2)22-7-6-13-42(14-11-22)29-37-26(21-9-10-25(32)24(31)19-21)20-27(38-29)40-15-17-41(18-16-40)28-23(30(33,34)35)8-5-12-36-28/h5,8-10,12,19-20,22H,3-4,6-7,11,13-18H2,1-2H3
InChIKeyAZEKBGVBNIUBIX-UHFFFAOYSA-N
XLogP6.38
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.11
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine (CID 142990834) is 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine is CCN(CC)C1CCCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine?
The InChIKey is AZEKBGVBNIUBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF4N7/c1-3-39(4-2)22-7-6-13-42(14-11-22)29-37-26(21-9-10-25(32)24(31)19-21)20-27(38-29)40-15-17-41(18-16-40)28-23(30(33,34)35)8-5-12-36-28/h5,8-10,12,19-20,22H,3-4,6-7,11,13-18H2,1-2H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine?
1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine has a molecular weight of 606.11 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N,N-diethylazepan-4-amine is sourced from PubChem (CID 142990834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).