4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal

C35H35F6N3O2 — CID 88871809

IUPAC4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
SMILESCc1ccc(-c2nc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c1
InChIInChI=1S/C35H35F6N3O2/c1-22(2)31-11-8-24(4)33(43-31)30-10-7-23(3)15-26(30)21-44(32-12-9-29(19-42-32)46-14-6-5-13-45)20-25-16-27(34(36,37)38)18-28(17-25)35(39,40)41/h7-13,15-19,22H,5-6,14,20-21H2,1-4H3
InChIKeyNPLSCTYPQBUHRK-UHFFFAOYSA-N
MW643.67 g/mol
LogP9.49
Rot. Bonds12

About 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal (PubChem CID 88871809) has the molecular formula C35H35F6N3O2 and a molecular weight of 643.67 g/mol. Its IUPAC name is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal.

Molecular Properties

Compound Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
PubChem CID88871809
Molecular FormulaC35H35F6N3O2
Molecular Weight643.67 g/mol
Exact Mass643.26
IUPAC Name4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal
SMILESCc1ccc(-c2nc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c1
InChIInChI=1S/C35H35F6N3O2/c1-22(2)31-11-8-24(4)33(43-31)30-10-7-23(3)15-26(30)21-44(32-12-9-29(19-42-32)46-14-6-5-13-45)20-25-16-27(34(36,37)38)18-28(17-25)35(39,40)41/h7-13,15-19,22H,5-6,14,20-21H2,1-4H3
InChIKeyNPLSCTYPQBUHRK-UHFFFAOYSA-N
XLogP9.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
The IUPAC name of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal (CID 88871809) is 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal.
What is the SMILES notation for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
The canonical SMILES for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal is Cc1ccc(-c2nc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(OCCCC=O)cn2)c1.
What is the InChIKey of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
The InChIKey is NPLSCTYPQBUHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F6N3O2/c1-22(2)31-11-8-24(4)33(43-31)30-10-7-23(3)15-26(30)21-44(32-12-9-29(19-42-32)46-14-6-5-13-45)20-25-16-27(34(36,37)38)18-28(17-25)35(39,40)41/h7-13,15-19,22H,5-6,14,20-21H2,1-4H3.
What are the key properties of 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal?
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal has a molecular weight of 643.67 g/mol, XLogP of 9.49, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanal is sourced from PubChem (CID 88871809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).