4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide

C17H22F3N7O2 — CID 31018523

IUPAC4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N[C@H](c1ccccn1)C(F)(F)F
InChIInChI=1S/C17H22F3N7O2/c18-17(19,20)16(13-4-1-2-6-21-13)22-15(28)5-3-7-27-14(23-24-25-27)12-26-8-10-29-11-9-26/h1-2,4,6,16H,3,5,7-12H2,(H,22,28)/t16-/m1/s1
InChIKeyICFIAOHOQCEFLQ-MRXNPFEDSA-N
MW413.40 g/mol
LogP1.10
Rot. Bonds8

About 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide

4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide (PubChem CID 31018523) has the molecular formula C17H22F3N7O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide.

Molecular Properties

Compound Name4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide
PubChem CID31018523
Molecular FormulaC17H22F3N7O2
Molecular Weight413.40 g/mol
Exact Mass413.18
IUPAC Name4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N[C@H](c1ccccn1)C(F)(F)F
InChIInChI=1S/C17H22F3N7O2/c18-17(19,20)16(13-4-1-2-6-21-13)22-15(28)5-3-7-27-14(23-24-25-27)12-26-8-10-29-11-9-26/h1-2,4,6,16H,3,5,7-12H2,(H,22,28)/t16-/m1/s1
InChIKeyICFIAOHOQCEFLQ-MRXNPFEDSA-N
XLogP1.10
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide?
The IUPAC name of 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide (CID 31018523) is 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide.
What is the SMILES notation for 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide?
The canonical SMILES for 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide is O=C(CCCn1nnnc1CN1CCOCC1)N[C@H](c1ccccn1)C(F)(F)F.
What is the InChIKey of 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide?
The InChIKey is ICFIAOHOQCEFLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22F3N7O2/c18-17(19,20)16(13-4-1-2-6-21-13)22-15(28)5-3-7-27-14(23-24-25-27)12-26-8-10-29-11-9-26/h1-2,4,6,16H,3,5,7-12H2,(H,22,28)/t16-/m1/s1.
What are the key properties of 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide?
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide has a molecular weight of 413.40 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide is sourced from PubChem (CID 31018523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).