NCAFYKSUZARWAU-UHFFFAOYSA-N

Name: NCAFYKSUZARWAU-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₉H₃₈F₆N₄O₂ — CID 159737493

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane

SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(C(F)(F)F)c2)CC1.FC(F)(F)c1cccc(N2CCCNCC2)c1

InChIInChI=1S/C17H23F3N2O2.C12H15F3N2/c1-16(2,3)24-15(23)22-9-5-8-21(10-11-22)14-7-4-6-13(12-14)17(18,19)20;13-12(14,15)10-3-1-4-11(9-10)17-7-2-5-16-6-8-17/h4,6-7,12H,5,8-11H2,1-3H3;1,3-4,9,16H,2,5-8H2

InChIKeyNCAFYKSUZARWAU-UHFFFAOYSA-N

MW588.64 g/mol

LogP6.66

Rot. Bonds2

About NCAFYKSUZARWAU-UHFFFAOYSA-N

NCAFYKSUZARWAU-UHFFFAOYSA-N (PubChem CID 159737493) has the molecular formula C₂₉H₃₈F₆N₄O₂ and a molecular weight of 588.64 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name	NCAFYKSUZARWAU-UHFFFAOYSA-N
PubChem CID	159737493
Molecular Formula	C₂₉H₃₈F₆N₄O₂
Molecular Weight	588.64 g/mol
Exact Mass	588.29
IUPAC Name	tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
SMILES	CC(C)(C)OC(=O)N1CCCN(c2cccc(C(F)(F)F)c2)CC1.FC(F)(F)c1cccc(N2CCCNCC2)c1
InChI	InChI=1S/C17H23F3N2O2.C12H15F3N2/c1-16(2,3)24-15(23)22-9-5-8-21(10-11-22)14-7-4-6-13(12-14)17(18,19)20;13-12(14,15)10-3-1-4-11(9-10)17-7-2-5-16-6-8-17/h4,6-7,12H,5,8-11H2,1-3H3;1,3-4,9,16H,2,5-8H2
InChIKey	NCAFYKSUZARWAU-UHFFFAOYSA-N
XLogP	6.66
TPSA	48.05 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of NCAFYKSUZARWAU-UHFFFAOYSA-N?

The IUPAC name of NCAFYKSUZARWAU-UHFFFAOYSA-N (CID 159737493) is tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane.

What is the SMILES notation for NCAFYKSUZARWAU-UHFFFAOYSA-N?

The canonical SMILES for NCAFYKSUZARWAU-UHFFFAOYSA-N is CC(C)(C)OC(=O)N1CCCN(c2cccc(C(F)(F)F)c2)CC1.FC(F)(F)c1cccc(N2CCCNCC2)c1.

What is the InChIKey of NCAFYKSUZARWAU-UHFFFAOYSA-N?

The InChIKey is NCAFYKSUZARWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2.C12H15F3N2/c1-16(2,3)24-15(23)22-9-5-8-21(10-11-22)14-7-4-6-13(12-14)17(18,19)20;13-12(14,15)10-3-1-4-11(9-10)17-7-2-5-16-6-8-17/h4,6-7,12H,5,8-11H2,1-3H3;1,3-4,9,16H,2,5-8H2.

What are the key properties of NCAFYKSUZARWAU-UHFFFAOYSA-N?

NCAFYKSUZARWAU-UHFFFAOYSA-N has a molecular weight of 588.64 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for NCAFYKSUZARWAU-UHFFFAOYSA-N is sourced from PubChem (CID 159737493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 159737493 — identifiers, structure, computed properties (public domain)

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