N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide

C35H39F6N3O4 — CID 44532305

IUPACN-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)ccc1OC(C)C
InChIInChI=1S/C35H39F6N3O4/c1-22(2)48-30-11-8-25(20-31(30)47-3)23-12-16-44(17-13-23)15-5-4-14-42-32(45)24-6-9-29(10-7-24)43-33(46)26-18-27(34(36,37)38)21-28(19-26)35(39,40)41/h6-11,18-23H,4-5,12-17H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyCTJCFKOCKPVRMD-UHFFFAOYSA-N
MW679.70 g/mol
LogP8.16
Rot. Bonds12

About N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 44532305) has the molecular formula C35H39F6N3O4 and a molecular weight of 679.70 g/mol. Its IUPAC name is N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID44532305
Molecular FormulaC35H39F6N3O4
Molecular Weight679.70 g/mol
Exact Mass679.28
IUPAC NameN-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)ccc1OC(C)C
InChIInChI=1S/C35H39F6N3O4/c1-22(2)48-30-11-8-25(20-31(30)47-3)23-12-16-44(17-13-23)15-5-4-14-42-32(45)24-6-9-29(10-7-24)43-33(46)26-18-27(34(36,37)38)21-28(19-26)35(39,40)41/h6-11,18-23H,4-5,12-17H2,1-3H3,(H,42,45)(H,43,46)
InChIKeyCTJCFKOCKPVRMD-UHFFFAOYSA-N
XLogP8.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 44532305) is N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide is COc1cc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)ccc1OC(C)C.
What is the InChIKey of N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CTJCFKOCKPVRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6N3O4/c1-22(2)48-30-11-8-25(20-31(30)47-3)23-12-16-44(17-13-23)15-5-4-14-42-32(45)24-6-9-29(10-7-24)43-33(46)26-18-27(34(36,37)38)21-28(19-26)35(39,40)41/h6-11,18-23H,4-5,12-17H2,1-3H3,(H,42,45)(H,43,46).
What are the key properties of N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 679.70 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(3-methoxy-4-propan-2-yloxyphenyl)piperidin-1-yl]butylcarbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 44532305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).