[3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C29H29ClF3N5O4 — CID 59648067

IUPAC[3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2(Oc3cncc(Cl)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C29H29ClF3N5O4/c1-41-25-6-3-2-5-24(25)36-11-13-37(14-12-36)27(40)28(42-21-15-20(30)16-35-17-21)8-4-10-38(19-28)26(39)22-18-34-9-7-23(22)29(31,32)33/h2-3,5-7,9,15-18H,4,8,10-14,19H2,1H3
InChIKeyDDBAQRYFQPCNOR-UHFFFAOYSA-N
MW604.03 g/mol
LogP4.56
Rot. Bonds6

About [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648067) has the molecular formula C29H29ClF3N5O4 and a molecular weight of 604.03 g/mol. Its IUPAC name is [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59648067
Molecular FormulaC29H29ClF3N5O4
Molecular Weight604.03 g/mol
Exact Mass603.19
IUPAC Name[3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2(Oc3cncc(Cl)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C29H29ClF3N5O4/c1-41-25-6-3-2-5-24(25)36-11-13-37(14-12-36)27(40)28(42-21-15-20(30)16-35-17-21)8-4-10-38(19-28)26(39)22-18-34-9-7-23(22)29(31,32)33/h2-3,5-7,9,15-18H,4,8,10-14,19H2,1H3
InChIKeyDDBAQRYFQPCNOR-UHFFFAOYSA-N
XLogP4.56
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.03
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648067) is [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is COc1ccccc1N1CCN(C(=O)C2(Oc3cncc(Cl)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.
What is the InChIKey of [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is DDBAQRYFQPCNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O4/c1-41-25-6-3-2-5-24(25)36-11-13-37(14-12-36)27(40)28(42-21-15-20(30)16-35-17-21)8-4-10-38(19-28)26(39)22-18-34-9-7-23(22)29(31,32)33/h2-3,5-7,9,15-18H,4,8,10-14,19H2,1H3.
What are the key properties of [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 604.03 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chloro-3-pyridinyl)oxy]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).