(5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide

C19H22F3N3O4 — CID 170581098

IUPAC(5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide
SMILESO=C1C[C@@H](C(=O)N[C@@H](c2cccc(OC(F)(F)F)c2)C2CCCC2)CNC(=O)N1
InChIInChI=1S/C19H22F3N3O4/c20-19(21,22)29-14-7-3-6-12(8-14)16(11-4-1-2-5-11)25-17(27)13-9-15(26)24-18(28)23-10-13/h3,6-8,11,13,16H,1-2,4-5,9-10H2,(H,25,27)(H2,23,24,26,28)/t13-,16-/m1/s1
InChIKeyQSTAQQGMMCGPSX-CZUORRHYSA-N
MW413.40 g/mol
LogP2.78
Rot. Bonds5

About (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide

(5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide (PubChem CID 170581098) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide
PubChem CID170581098
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name(5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide
SMILESO=C1C[C@@H](C(=O)N[C@@H](c2cccc(OC(F)(F)F)c2)C2CCCC2)CNC(=O)N1
InChIInChI=1S/C19H22F3N3O4/c20-19(21,22)29-14-7-3-6-12(8-14)16(11-4-1-2-5-11)25-17(27)13-9-15(26)24-18(28)23-10-13/h3,6-8,11,13,16H,1-2,4-5,9-10H2,(H,25,27)(H2,23,24,26,28)/t13-,16-/m1/s1
InChIKeyQSTAQQGMMCGPSX-CZUORRHYSA-N
XLogP2.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide?
The IUPAC name of (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide (CID 170581098) is (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide.
What is the SMILES notation for (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide?
The canonical SMILES for (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide is O=C1C[C@@H](C(=O)N[C@@H](c2cccc(OC(F)(F)F)c2)C2CCCC2)CNC(=O)N1.
What is the InChIKey of (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide?
The InChIKey is QSTAQQGMMCGPSX-CZUORRHYSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c20-19(21,22)29-14-7-3-6-12(8-14)16(11-4-1-2-5-11)25-17(27)13-9-15(26)24-18(28)23-10-13/h3,6-8,11,13,16H,1-2,4-5,9-10H2,(H,25,27)(H2,23,24,26,28)/t13-,16-/m1/s1.
What are the key properties of (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide?
(5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(R)-cyclopentyl-[3-(trifluoromethoxy)phenyl]methyl]-2,7-dioxo-1,3-diazepane-5-carboxamide is sourced from PubChem (CID 170581098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).