(2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C29H26ClF3N6O — CID 119098996

IUPAC(2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4Cl)CC3)nc2)c1
InChIInChI=1S/C29H26ClF3N6O/c1-18-14-24(37-27(15-18)38-26-16-20(8-11-34-26)29(31,32)33)19-6-7-25(35-17-19)36-21-9-12-39(13-10-21)28(40)22-4-2-3-5-23(22)30/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyDCABZGBPFULQSF-UHFFFAOYSA-N
MW567.02 g/mol
LogP6.98
Rot. Bonds6

About (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

(2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098996) has the molecular formula C29H26ClF3N6O and a molecular weight of 567.02 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098996
Molecular FormulaC29H26ClF3N6O
Molecular Weight567.02 g/mol
Exact Mass566.18
IUPAC Name(2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4Cl)CC3)nc2)c1
InChIInChI=1S/C29H26ClF3N6O/c1-18-14-24(37-27(15-18)38-26-16-20(8-11-34-26)29(31,32)33)19-6-7-25(35-17-19)36-21-9-12-39(13-10-21)28(40)22-4-2-3-5-23(22)30/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyDCABZGBPFULQSF-UHFFFAOYSA-N
XLogP6.98
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098996) is (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4Cl)CC3)nc2)c1.
What is the InChIKey of (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is DCABZGBPFULQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O/c1-18-14-24(37-27(15-18)38-26-16-20(8-11-34-26)29(31,32)33)19-6-7-25(35-17-19)36-21-9-12-39(13-10-21)28(40)22-4-2-3-5-23(22)30/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 567.02 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).