N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C24H38F3N5O — CID 118422391

IUPACN-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(CC(F)(F)F)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C24H38F3N5O/c1-18(16-24(25,26)27)30-12-8-20(9-13-30)31-10-3-11-32(15-14-31)22-5-2-4-21(29-22)23(33)28-17-19-6-7-19/h2,4-5,18-20,22,29H,3,6-17H2,1H3,(H,28,33)
InChIKeyUYCRJEOMDUHWPW-UHFFFAOYSA-N
MW469.60 g/mol
LogP2.69
Rot. Bonds7

About N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422391) has the molecular formula C24H38F3N5O and a molecular weight of 469.60 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422391
Molecular FormulaC24H38F3N5O
Molecular Weight469.60 g/mol
Exact Mass469.30
IUPAC NameN-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(CC(F)(F)F)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1
InChIInChI=1S/C24H38F3N5O/c1-18(16-24(25,26)27)30-12-8-20(9-13-30)31-10-3-11-32(15-14-31)22-5-2-4-21(29-22)23(33)28-17-19-6-7-19/h2,4-5,18-20,22,29H,3,6-17H2,1H3,(H,28,33)
InChIKeyUYCRJEOMDUHWPW-UHFFFAOYSA-N
XLogP2.69
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422391) is N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CC(CC(F)(F)F)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC4CC4)N3)CC2)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is UYCRJEOMDUHWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F3N5O/c1-18(16-24(25,26)27)30-12-8-20(9-13-30)31-10-3-11-32(15-14-31)22-5-2-4-21(29-22)23(33)28-17-19-6-7-19/h2,4-5,18-20,22,29H,3,6-17H2,1H3,(H,28,33).
What are the key properties of N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 469.60 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).