formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide

C20H35N5O5 — CID 163341720

IUPACformic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCCn2ccnn2)C[C@H]1NC1CCOCC1.O=CO
InChIInChI=1S/C19H33N5O3.CH2O2/c1-2-11-27-18-4-3-15(14-17(18)22-16-5-12-26-13-6-16)19(25)20-7-9-24-10-8-21-23-24;2-1-3/h8,10,15-18,22H,2-7,9,11-14H2,1H3,(H,20,25);1H,(H,2,3)/t15-,17+,18+;/m0./s1
InChIKeyBZEGVZHTFFTBER-FLCXFYETSA-N
MW425.53 g/mol
LogP0.83
Rot. Bonds9

About formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide

formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 163341720) has the molecular formula C20H35N5O5 and a molecular weight of 425.53 g/mol. Its IUPAC name is formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nameformic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID163341720
Molecular FormulaC20H35N5O5
Molecular Weight425.53 g/mol
Exact Mass425.26
IUPAC Nameformic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCCn2ccnn2)C[C@H]1NC1CCOCC1.O=CO
InChIInChI=1S/C19H33N5O3.CH2O2/c1-2-11-27-18-4-3-15(14-17(18)22-16-5-12-26-13-6-16)19(25)20-7-9-24-10-8-21-23-24;2-1-3/h8,10,15-18,22H,2-7,9,11-14H2,1H3,(H,20,25);1H,(H,2,3)/t15-,17+,18+;/m0./s1
InChIKeyBZEGVZHTFFTBER-FLCXFYETSA-N
XLogP0.83
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide (CID 163341720) is formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCCn2ccnn2)C[C@H]1NC1CCOCC1.O=CO.
What is the InChIKey of formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is BZEGVZHTFFTBER-FLCXFYETSA-N. The full InChI is InChI=1S/C19H33N5O3.CH2O2/c1-2-11-27-18-4-3-15(14-17(18)22-16-5-12-26-13-6-16)19(25)20-7-9-24-10-8-21-23-24;2-1-3/h8,10,15-18,22H,2-7,9,11-14H2,1H3,(H,20,25);1H,(H,2,3)/t15-,17+,18+;/m0./s1.
What are the key properties of formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide?
formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163341720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).