N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide

C29H31Cl2F3N4O2 — CID 11433338

IUPACN-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H31Cl2F3N4O2/c1-20(11-14-36-28(39)27-25(30)17-35-18-26(27)31)37-15-12-23(13-16-37)38(19-21-5-3-2-4-6-21)22-7-9-24(10-8-22)40-29(32,33)34/h2-10,17-18,20,23H,11-16,19H2,1H3,(H,36,39)
InChIKeyOPMZGJWNLYVXKB-UHFFFAOYSA-N
MW595.49 g/mol
LogP6.97
Rot. Bonds10

About N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide

N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 11433338) has the molecular formula C29H31Cl2F3N4O2 and a molecular weight of 595.49 g/mol. Its IUPAC name is N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
PubChem CID11433338
Molecular FormulaC29H31Cl2F3N4O2
Molecular Weight595.49 g/mol
Exact Mass594.18
IUPAC NameN-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H31Cl2F3N4O2/c1-20(11-14-36-28(39)27-25(30)17-35-18-26(27)31)37-15-12-23(13-16-37)38(19-21-5-3-2-4-6-21)22-7-9-24(10-8-22)40-29(32,33)34/h2-10,17-18,20,23H,11-16,19H2,1H3,(H,36,39)
InChIKeyOPMZGJWNLYVXKB-UHFFFAOYSA-N
XLogP6.97
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide (CID 11433338) is N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is OPMZGJWNLYVXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F3N4O2/c1-20(11-14-36-28(39)27-25(30)17-35-18-26(27)31)37-15-12-23(13-16-37)38(19-21-5-3-2-4-6-21)22-7-9-24(10-8-22)40-29(32,33)34/h2-10,17-18,20,23H,11-16,19H2,1H3,(H,36,39).
What are the key properties of N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 595.49 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 11433338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).