6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide

C29H29F3N4O2 — CID 89463637

IUPAC6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C29H29F3N4O2/c30-29(31,32)23-9-13-27(34-19-23)38-25-5-3-4-21(17-25)16-20-6-10-24(11-7-20)35-28(37)22-8-12-26(33-18-22)36-14-1-2-15-36/h3-5,8-9,12-13,16-19,24H,1-2,6-7,10-11,14-15H2,(H,35,37)/b20-16-
InChIKeyNKNRZHIAQOAWBJ-SILNSSARSA-N
MW522.57 g/mol
LogP6.64
Rot. Bonds6

About 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide

6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (PubChem CID 89463637) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
PubChem CID89463637
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C29H29F3N4O2/c30-29(31,32)23-9-13-27(34-19-23)38-25-5-3-4-21(17-25)16-20-6-10-24(11-7-20)35-28(37)22-8-12-26(33-18-22)36-14-1-2-15-36/h3-5,8-9,12-13,16-19,24H,1-2,6-7,10-11,14-15H2,(H,35,37)/b20-16-
InChIKeyNKNRZHIAQOAWBJ-SILNSSARSA-N
XLogP6.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (CID 89463637) is 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(N2CCCC2)nc1.
What is the InChIKey of 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is NKNRZHIAQOAWBJ-SILNSSARSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c30-29(31,32)23-9-13-27(34-19-23)38-25-5-3-4-21(17-25)16-20-6-10-24(11-7-20)35-28(37)22-8-12-26(33-18-22)36-14-1-2-15-36/h3-5,8-9,12-13,16-19,24H,1-2,6-7,10-11,14-15H2,(H,35,37)/b20-16-.
What are the key properties of 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-yl-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 89463637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).