(2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide

C16H14F6N6O2 — CID 78321176

IUPAC(2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide
SMILESN#CCNC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C16H14F6N6O2/c17-15(18,19)13(9-1-3-10(4-2-9)30-16(20,21)22)27-11(14(29)24-6-5-23)7-12-25-8-26-28-12/h1-4,8,11,13,27H,6-7H2,(H,24,29)(H,25,26,28)/t11-,13-/m0/s1
InChIKeyNQRFGKGDCNGWOJ-AAEUAGOBSA-N
MW436.32 g/mol
LogP2.15
Rot. Bonds8

About (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide

(2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide (PubChem CID 78321176) has the molecular formula C16H14F6N6O2 and a molecular weight of 436.32 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide
PubChem CID78321176
Molecular FormulaC16H14F6N6O2
Molecular Weight436.32 g/mol
Exact Mass436.11
IUPAC Name(2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide
SMILESN#CCNC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C16H14F6N6O2/c17-15(18,19)13(9-1-3-10(4-2-9)30-16(20,21)22)27-11(14(29)24-6-5-23)7-12-25-8-26-28-12/h1-4,8,11,13,27H,6-7H2,(H,24,29)(H,25,26,28)/t11-,13-/m0/s1
InChIKeyNQRFGKGDCNGWOJ-AAEUAGOBSA-N
XLogP2.15
TPSA115.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide (CID 78321176) is (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide is N#CCNC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(OC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide?
The InChIKey is NQRFGKGDCNGWOJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H14F6N6O2/c17-15(18,19)13(9-1-3-10(4-2-9)30-16(20,21)22)27-11(14(29)24-6-5-23)7-12-25-8-26-28-12/h1-4,8,11,13,27H,6-7H2,(H,24,29)(H,25,26,28)/t11-,13-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide?
(2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide has a molecular weight of 436.32 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide is sourced from PubChem (CID 78321176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).