N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide

C25H24FN7O3 — CID 20595299

IUPACN-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)cc1)N1CCC(C(O)O)CC1
InChIInChI=1S/C25H24FN7O3/c26-20-13-17-3-1-2-4-18(17)14-21(20)33-23(29-30-31-33)24(34)28-19-7-5-15(6-8-19)22(27)32-11-9-16(10-12-32)25(35)36/h1-8,13-14,16,25,27,35-36H,9-12H2,(H,28,34)/b27-22-
InChIKeyKZCAMCMWMAOTEB-QYQHSDTDSA-N
MW489.51 g/mol
LogP2.55
Rot. Bonds5

About N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide

N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (PubChem CID 20595299) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
PubChem CID20595299
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC NameN-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)cc1)N1CCC(C(O)O)CC1
InChIInChI=1S/C25H24FN7O3/c26-20-13-17-3-1-2-4-18(17)14-21(20)33-23(29-30-31-33)24(34)28-19-7-5-15(6-8-19)22(27)32-11-9-16(10-12-32)25(35)36/h1-8,13-14,16,25,27,35-36H,9-12H2,(H,28,34)/b27-22-
InChIKeyKZCAMCMWMAOTEB-QYQHSDTDSA-N
XLogP2.55
TPSA140.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The IUPAC name of N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (CID 20595299) is N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)cc1)N1CCC(C(O)O)CC1.
What is the InChIKey of N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The InChIKey is KZCAMCMWMAOTEB-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H24FN7O3/c26-20-13-17-3-1-2-4-18(17)14-21(20)33-23(29-30-31-33)24(34)28-19-7-5-15(6-8-19)22(27)32-11-9-16(10-12-32)25(35)36/h1-8,13-14,16,25,27,35-36H,9-12H2,(H,28,34)/b27-22-.
What are the key properties of N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide has a molecular weight of 489.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is sourced from PubChem (CID 20595299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).