N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

C29H27ClF3N3O5S — CID 146582429

IUPACN-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESC=C(Cl)/C(=C\C=C/C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C29H27ClF3N3O5S/c1-3-4-9-23(19(2)30)28(38)13-16-36(17-14-28)27(37)22-12-11-21(18-24(22)41-29(31,32)33)35-42(39,40)25-10-5-7-20-8-6-15-34-26(20)25/h3-12,15,18,35,38H,2,13-14,16-17H2,1H3/b4-3-,23-9+
InChIKeySMJQYJDSZRKLBS-ZCSBBECESA-N
MW622.07 g/mol
LogP6.16
Rot. Bonds8

About N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 146582429) has the molecular formula C29H27ClF3N3O5S and a molecular weight of 622.07 g/mol. Its IUPAC name is N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID146582429
Molecular FormulaC29H27ClF3N3O5S
Molecular Weight622.07 g/mol
Exact Mass621.13
IUPAC NameN-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESC=C(Cl)/C(=C\C=C/C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C29H27ClF3N3O5S/c1-3-4-9-23(19(2)30)28(38)13-16-36(17-14-28)27(37)22-12-11-21(18-24(22)41-29(31,32)33)35-42(39,40)25-10-5-7-20-8-6-15-34-26(20)25/h3-12,15,18,35,38H,2,13-14,16-17H2,1H3/b4-3-,23-9+
InChIKeySMJQYJDSZRKLBS-ZCSBBECESA-N
XLogP6.16
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.07
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 146582429) is N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is C=C(Cl)/C(=C\C=C/C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2OC(F)(F)F)CC1.
What is the InChIKey of N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is SMJQYJDSZRKLBS-ZCSBBECESA-N. The full InChI is InChI=1S/C29H27ClF3N3O5S/c1-3-4-9-23(19(2)30)28(38)13-16-36(17-14-28)27(37)22-12-11-21(18-24(22)41-29(31,32)33)35-42(39,40)25-10-5-7-20-8-6-15-34-26(20)25/h3-12,15,18,35,38H,2,13-14,16-17H2,1H3/b4-3-,23-9+.
What are the key properties of N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 622.07 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3Z,5Z)-2-chlorohepta-1,3,5-trien-3-yl]-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 146582429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).