3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide

C23H21ClF6N6O — CID 86616089

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide
SMILESCn1nnc(N2CCCC(NC(=O)CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Cl)cc32)n1
InChIInChI=1S/C23H21ClF6N6O/c1-35-33-21(32-34-35)36-8-2-3-18(17-6-5-16(24)12-19(17)36)31-20(37)7-4-13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h5-6,9-12,18H,2-4,7-8H2,1H3,(H,31,37)
InChIKeyKCDCVMUNROUHQT-UHFFFAOYSA-N
MW546.90 g/mol
LogP5.62
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide (PubChem CID 86616089) has the molecular formula C23H21ClF6N6O and a molecular weight of 546.90 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide
PubChem CID86616089
Molecular FormulaC23H21ClF6N6O
Molecular Weight546.90 g/mol
Exact Mass546.14
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide
SMILESCn1nnc(N2CCCC(NC(=O)CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Cl)cc32)n1
InChIInChI=1S/C23H21ClF6N6O/c1-35-33-21(32-34-35)36-8-2-3-18(17-6-5-16(24)12-19(17)36)31-20(37)7-4-13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h5-6,9-12,18H,2-4,7-8H2,1H3,(H,31,37)
InChIKeyKCDCVMUNROUHQT-UHFFFAOYSA-N
XLogP5.62
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide (CID 86616089) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide is Cn1nnc(N2CCCC(NC(=O)CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Cl)cc32)n1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide?
The InChIKey is KCDCVMUNROUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N6O/c1-35-33-21(32-34-35)36-8-2-3-18(17-6-5-16(24)12-19(17)36)31-20(37)7-4-13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h5-6,9-12,18H,2-4,7-8H2,1H3,(H,31,37).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide has a molecular weight of 546.90 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide is sourced from PubChem (CID 86616089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).